|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H13N3O/c1-12-7-8-17-18-15(11-20(17)10-12)16-9-14(19-21-16)13-5-3-2-4-6-13/h2-11H,1H3
|
|
chemicalCompound:standardIn... |
FCTSBNQGQACUQF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1ccc2nc(cn2c1)c3onc(c3)c4ccccc4
|
|
chemicalCompound:molecularF... |
C17H13N3O
|
|
chemicalCompound:moleculeId |
849707
|
|
chemicalCompound:mwFreebase |
275.305
|
|
chemicalCompound:alogp |
3.695
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
43.33
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.431
|
|
chemicalCompound:acdLogD |
4.431
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
275.305
|
|
chemicalCompound:acdMostBpk... |
4.088
|
|
chemicalCompound:chemblId |
CHEMBL1425823
|
|
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:3692646,
activity:3771923,
activity:3816793,
activity:3846223,
activity:4009659,
activity:4037978,
activity:4088072,
activity:4448451,
activity:4708754,
activity:4762097,
activity:4891429,
activity:4955959,
activity:4970264,
activity:5425894,
activity:5514380,
activity:5551876,
activity:5650398,
activity:5801243,
activity:5892765,
activity:6570886,
activity:6630633,
activity:7188129,
activity:7370471,
activity:7418154,
activity:7544428
|
