|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H10N2O2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,14H2,1H3
|
|
chemicalCompound:standardIn... |
HDGAYMVNWSXKLI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1C(=O)c2cccc3c(N)ccc(C1=O)c23
|
|
chemicalCompound:molecularF... |
C13H10N2O2
|
|
chemicalCompound:moleculeId |
835951
|
|
chemicalCompound:mwFreebase |
226.231
|
|
chemicalCompound:alogp |
1.024
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
63.4
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.543
|
|
chemicalCompound:acdLogD |
0.543
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
226.231
|
|
chemicalCompound:acdMostBpk... |
1.032
|
|
chemicalCompound:chemblId |
CHEMBL1412067
|
|
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:3608025,
activity:3618810,
activity:3736041,
activity:3782137,
activity:4245734,
activity:4292090,
activity:4343283,
activity:4356983,
activity:4497674,
activity:4733320,
activity:4745503,
activity:4879323,
activity:5022028,
activity:5395414,
activity:5506098,
activity:5522425,
activity:5569691,
activity:5656957,
activity:6477672,
activity:6558942,
activity:6584771,
activity:6635709,
activity:6754844,
activity:6886827,
activity:6941188,
activity:7050972,
activity:7149028,
activity:7302460,
activity:9778383
|
