|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H8N6/c17-6-11(7-18)15-12(8-19)14(10-4-2-1-3-5-10)13(9-20)16(21)22-15/h1-5,22H,21H2
|
|
chemicalCompound:standardIn... |
IVKZWBUJRRZZFW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
NC1=C(C#N)C(=C(C#N)C(=C(C#N)C#N)N1)c2ccccc2
|
|
chemicalCompound:molecularF... |
C16H8N6
|
|
chemicalCompound:moleculeId |
727139
|
|
chemicalCompound:mwFreebase |
284.275
|
|
chemicalCompound:alogp |
0.826
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
133.2
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
4.855
|
|
chemicalCompound:acdLogD |
4.855
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
284.275
|
|
chemicalCompound:acdMostBpk... |
4.078
|
|
chemicalCompound:chemblId |
CHEMBL1303255
|
|
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:3794990,
activity:3798570,
activity:4297442,
activity:4331034,
activity:4380999,
activity:4551600,
activity:5020852,
activity:5028276,
activity:5536237,
activity:5655963,
activity:5711473,
activity:5820365,
activity:6966100,
activity:7003789,
activity:7398030
|
