|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H10BrN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h1-9,21H
|
|
chemicalCompound:standardIn... |
KVQNWGDWJITRQV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Oc1c2cnc3ccccc3c2nn1c4ccc(Br)cc4
|
|
chemicalCompound:molecularF... |
C16 H10 Br N3 O
|
|
chemicalCompound:moleculeId |
289307
|
|
chemicalCompound:mwFreebase |
340.174
|
|
chemicalCompound:alogp |
4.21
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
50.94
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
4.507
|
|
chemicalCompound:acdLogP |
2.02
|
|
chemicalCompound:acdLogD |
0.203
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
340.174
|
|
chemicalCompound:acdMostBpk... |
8.654
|
|
chemicalCompound:chemblId |
CHEMBL173416
|
|
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 |
|
