|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)
|
|
chemicalCompound:standardIn... |
JAWNWEKHDFBPSG-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
N=C1NC(=N)c2cc3ccccc3cc12
|
|
chemicalCompound:molecularF... |
C12H9N3
|
|
chemicalCompound:moleculeId |
916768
|
|
chemicalCompound:mwFreebase |
195.22
|
|
chemicalCompound:alogp |
1.674
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
3
|
|
chemicalCompound:psa |
59.73
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.151
|
|
chemicalCompound:acdLogD |
2.141
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
195.22
|
|
chemicalCompound:acdMostBpk... |
5.777
|
|
chemicalCompound:chemblId |
CHEMBL1492884
|
|
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:3607860,
activity:3657982,
activity:3691583,
activity:3698404,
activity:3768677,
activity:3769475,
activity:3773517,
activity:3774749,
activity:3777890,
activity:3778861,
activity:3801787,
activity:3894559,
activity:3902791,
activity:3903966,
activity:3919666,
activity:3942313,
activity:3951301,
activity:4057163,
activity:4078754,
activity:4106338,
activity:4140803,
activity:4291417,
activity:4370537,
activity:4586701,
activity:4659565,
activity:4670736,
activity:4714042,
activity:4723444,
activity:4749328,
activity:4764324,
activity:4783624,
activity:4862030,
activity:4865044,
activity:4868855,
activity:4872821,
activity:4873381,
activity:4875497,
activity:4880934,
activity:4896373,
activity:4901564,
activity:4902041,
activity:4976453,
activity:4980609,
activity:5019561,
activity:5022694,
activity:5068965,
activity:5078229,
activity:6739389,
activity:7012616,
activity:7050779,
activity:7458040
|
