|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H11N3O2/c19-15(14-4-2-8-20-14)18-17-10-11-5-6-13-12(9-11)3-1-7-16-13/h1-10H,(H,18,19)/b17-10+
|
|
chemicalCompound:standardIn... |
OXACACLWLYJYDT-LICLKQGHSA-N
|
|
chemicalCompound:canonicalS... |
O=C(N\N=C\c1ccc2ncccc2c1)c3occc3
|
|
chemicalCompound:molecularF... |
C15H11N3O2
|
|
chemicalCompound:moleculeId |
1293381
|
|
chemicalCompound:mwFreebase |
265.267
|
|
chemicalCompound:alogp |
2.264
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
67.49
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
11.383
|
|
chemicalCompound:acdLogP |
2.348
|
|
chemicalCompound:acdLogD |
2.347
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
265.267
|
|
chemicalCompound:acdMostBpk... |
4.154
|
|
chemicalCompound:chemblId |
CHEMBL1972090
|
|
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:3803011,
activity:3835951,
activity:3870033,
activity:3905855,
activity:3952281,
activity:4011153,
activity:4058639,
activity:4070006,
activity:4118236,
activity:4211798,
activity:4281053,
activity:4332399,
activity:4515261,
activity:4744084,
activity:4789736,
activity:4823813,
activity:4998882,
activity:5376929,
activity:5433549,
activity:5582654,
activity:5654618,
activity:5697827,
activity:5893038,
activity:6567301,
activity:6771653,
activity:7052746,
activity:7169801,
activity:7334121,
activity:7377319,
activity:7516117,
activity:10050421
|
