ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL314621
CHEMBL314621
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H9N3O2

Additional synonyms for CHEMBL314621 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc2nc(O)oc2cc1c3ccncc3
Standard InChI InChI=1S/C12H9N3O2/c1-7-9(8-2-4-13-5-3-8)6-10-11(14-7)15-12( ...
Download InChI
Standard InChI Key VMQJWCHIXZOEAB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL314621

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
227.2 227.0695 2.3 1 72.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.25 2.04 -.72 3 17 0.69

Structural Alerts

There are no structural alerts for CHEMBL314621

Compound Cross References

ChemSpider ChemSpider:VMQJWCHIXZOEAB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL314621



Nikkaji J574.535G
PubChem 10036672
PubChem: Thomson Pharma 15019004
ZINC ZINC000013733715

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VMQJWCHIXZOEAB-UHFFFAOYSA-N spacer
spacer