|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H10N6/c1-5(2)13-14-4-12-7(8(14)11)6(10)3-9/h4,10H,11H2,1-2H3
|
|
chemicalCompound:standardIn... |
IMEMQPMTLTXEMV-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(=Nn1cnc(C(=N)C#N)c1N)C
|
|
chemicalCompound:molecularF... |
C8H10N6
|
|
chemicalCompound:moleculeId |
1315833
|
|
chemicalCompound:mwFreebase |
190.205
|
|
chemicalCompound:alogp |
-0.5
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
103.84
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.582
|
|
chemicalCompound:acdLogD |
-0.582
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
190.205
|
|
chemicalCompound:acdMostBpk... |
2.738
|
|
chemicalCompound:chemblId |
CHEMBL1994542
|
|
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:8226777,
activity:8358258,
activity:8368912,
activity:8392079,
activity:8480598,
activity:8545363,
activity:8565539,
activity:8630400,
activity:8646304,
activity:8715253,
activity:8751057,
activity:8762471,
activity:8848462,
activity:8855244,
activity:8886320,
activity:8954277,
activity:8991401,
activity:9054688,
activity:9126545,
activity:9151040,
activity:9171155,
activity:9276948,
activity:9343593,
activity:9420010,
activity:9496409,
activity:9505884,
activity:9667311,
activity:9703746,
activity:9745990,
activity:9771473,
activity:9850616,
activity:9883796,
activity:9917665,
activity:10020914,
activity:10025055,
activity:10036491,
activity:10064415,
activity:10155326,
activity:10241783,
activity:10266090,
activity:10360592,
activity:10388281,
activity:10434589,
activity:10485835,
activity:10579140,
activity:10663649,
activity:10665371,
activity:10687769,
activity:10765166,
activity:10785186
|
