|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)
|
|
chemicalCompound:standardIn... |
MTSNDBYBIZSILH-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
N(c1ccccc1)c2ncnc3ccccc23
|
|
chemicalCompound:molecularF... |
C14 H11 N3
|
|
chemicalCompound:moleculeId |
55040
|
|
chemicalCompound:mwFreebase |
221.257
|
|
chemicalCompound:alogp |
2.84
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
37.81
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.264
|
|
chemicalCompound:acdLogD |
3.255
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
221.257
|
|
chemicalCompound:acdMostBpk... |
5.623
|
|
chemicalCompound:chemblId |
CHEMBL289959
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:214991,
activity:894026,
activity:978894,
activity:978895,
activity:996053,
activity:2111056,
activity:5134686,
activity:5135834,
activity:9511794,
activity:9519354,
activity:9519773,
activity:9519954,
activity:9520178,
activity:9520447,
activity:9520668,
activity:9531950,
activity:9532879,
activity:9544552,
activity:9544748,
activity:9548222,
activity:9552481,
activity:9565676,
activity:9570143,
activity:9574744,
activity:9574848,
activity:9575116,
activity:9586607,
activity:9587463,
activity:9588082,
activity:9589204,
activity:9591963,
activity:9593365,
activity:9595182,
activity:9595981,
activity:9599325,
activity:9601215,
activity:9601862,
activity:9606307,
activity:9606510,
activity:9607158,
activity:9609579,
activity:9611795,
activity:9616394,
activity:9617046,
activity:9618961,
activity:9619897,
activity:9625711,
activity:9628668,
activity:9629836,
activity:9630033,
activity:9630654,
activity:9630869,
activity:9644929,
activity:9648118,
activity:9652325,
activity:9661174,
activity:9661300,
activity:9661622,
activity:9669159,
activity:9678646,
activity:9682478,
activity:9694294,
activity:9695008
|
