|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H13N3O3/c21-14-5-4-13(12-2-1-7-18-17(12)14)20-19-11-3-6-15-16(10-11)23-9-8-22-15/h1-7,10,21H,8-9H2
|
|
chemicalCompound:standardIn... |
XDRNYKAWKXMSIB-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(N=Nc2ccc3OCCOc3c2)c4cccnc14
|
|
chemicalCompound:molecularF... |
C17H13N3O3
|
|
chemicalCompound:moleculeId |
730167
|
|
chemicalCompound:mwFreebase |
307.303
|
|
chemicalCompound:alogp |
3.929
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
76.3
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
3.716
|
|
chemicalCompound:acdLogP |
3.784
|
|
chemicalCompound:acdLogD |
2.768
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
307.303
|
|
chemicalCompound:acdMostBpk... |
8.667
|
|
chemicalCompound:chemblId |
CHEMBL1306283
|
|
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:3631224,
activity:3718154,
activity:3758326,
activity:3768514,
activity:3861387,
activity:3878069,
activity:3929001,
activity:3966671,
activity:4050808,
activity:4339293,
activity:4505151,
activity:4625090,
activity:4720077,
activity:4749813,
activity:4781456,
activity:4945478,
activity:5347514,
activity:5394670,
activity:5436007,
activity:5532493,
activity:5792892,
activity:5875471,
activity:5881699,
activity:5983845,
activity:6426866,
activity:6569986,
activity:6570506,
activity:6657230,
activity:6752454,
activity:6769557,
activity:6873561,
activity:6997563,
activity:7052455,
activity:7195530,
activity:7348585,
activity:7370004,
activity:7395777,
activity:7512342
|
