|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H10ClN3O2/c14-11-1-2-12(18)10(7-11)8-16-17-13(19)9-3-5-15-6-4-9/h1-8,18H,(H,17,19)
|
|
chemicalCompound:standardIn... |
XBMCOYHOYXSRDF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(Cl)cc1C=NNC(=O)c2ccncc2
|
|
chemicalCompound:molecularF... |
C13H10ClN3O2
|
|
chemicalCompound:moleculeId |
891325
|
|
chemicalCompound:mwFreebase |
275.69
|
|
chemicalCompound:alogp |
1.955
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
74.58
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
7.601
|
|
chemicalCompound:acdLogP |
2.668
|
|
chemicalCompound:acdLogD |
2.567
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
275.69
|
|
chemicalCompound:acdMostBpk... |
3.555
|
|
chemicalCompound:chemblId |
CHEMBL1467441
|
|
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:3618216,
activity:3740166,
activity:3783756,
activity:3849240,
activity:4109795,
activity:4128592,
activity:4303736,
activity:4389411,
activity:4438921,
activity:4627449,
activity:4639538,
activity:4686316,
activity:4708818,
activity:4724043,
activity:4785426,
activity:4954937,
activity:5000825,
activity:5012281,
activity:5020543,
activity:5034582,
activity:5330203,
activity:5389033,
activity:5694500,
activity:5774590,
activity:5842767,
activity:5967729,
activity:5976016,
activity:5977317,
activity:6435778,
activity:6460314,
activity:6519457,
activity:6762597,
activity:6864767,
activity:6978999,
activity:7008130,
activity:7121145,
activity:7208490,
activity:7255964,
activity:7382487
|
