|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H12N4O2/c21-16(22)12-2-4-13(5-3-12)20-19-10-11-1-6-14-15(9-11)18-8-7-17-14/h1-10,20H,(H,21,22)/b19-10+
|
|
chemicalCompound:standardIn... |
YARNNPMHKWLMOC-VXLYETTFSA-N
|
|
chemicalCompound:canonicalS... |
OC(=O)c1ccc(N\N=C\c2ccc3nccnc3c2)cc1
|
|
chemicalCompound:molecularF... |
C16H12N4O2
|
|
chemicalCompound:moleculeId |
1297798
|
|
chemicalCompound:mwFreebase |
292.292
|
|
chemicalCompound:alogp |
2.542
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
87.47
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.665
|
|
chemicalCompound:acdLogP |
4.184
|
|
chemicalCompound:acdLogD |
1.515
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
292.292
|
|
chemicalCompound:acdMostBpk... |
0.029
|
|
chemicalCompound:chemblId |
CHEMBL1976507
|
|
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:3619562,
activity:3841995,
activity:3851053,
activity:3906307,
activity:4064555,
activity:4084363,
activity:4114248,
activity:4279864,
activity:4439845,
activity:4539688,
activity:4546466,
activity:4737103,
activity:4783343,
activity:4880195,
activity:4902650,
activity:4917439,
activity:4924107,
activity:4971742,
activity:5330702,
activity:5421957,
activity:5448237,
activity:5515270,
activity:5667486,
activity:5692477,
activity:5718796,
activity:5802180,
activity:5910530,
activity:5974494,
activity:6475781,
activity:6502984,
activity:6770274,
activity:6838805,
activity:6972248,
activity:7066255,
activity:7383152,
activity:10440203
|
