|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-4-6-12(7-5-11)19(21)22/h4-10H,1-3H3/b13-8+
|
|
chemicalCompound:standardIn... |
HSYXNSUUVTWJTP-MDWZMJQESA-N
|
|
chemicalCompound:canonicalS... |
CC(C)(C)C(=O)\C(=C/c1ccc(cc1)[N+](=O)[O-])\n2cncn2
|
|
chemicalCompound:molecularF... |
C15H16N4O3
|
|
chemicalCompound:moleculeId |
1027891
|
|
chemicalCompound:mwFreebase |
300.313
|
|
chemicalCompound:alogp |
2.715
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
93.6
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
3.012
|
|
chemicalCompound:acdLogD |
3.012
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
300.313
|
|
chemicalCompound:acdMostBpk... |
1.402
|
|
chemicalCompound:chemblId |
CHEMBL1604007
|
|
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:3608800,
activity:3630466,
activity:3736679,
activity:3802891,
activity:3832924,
activity:3872987,
activity:3953310,
activity:4007142,
activity:4009168,
activity:4057379,
activity:4080676,
activity:4204790,
activity:4299878,
activity:4335183,
activity:4358927,
activity:4412166,
activity:4533958,
activity:4536830,
activity:4732015,
activity:4799712,
activity:4813477,
activity:4823036,
activity:4846636,
activity:4847318,
activity:4857977,
activity:4910828,
activity:4974584,
activity:5574244,
activity:5685736,
activity:5871241,
activity:6566427,
activity:7161789
|
