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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310053
CHEMBL3310053
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13N5O3

Additional synonyms for CHEMBL3310053 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc([N+](=O)[O-])n1CCOc2ncnc3ccccc23
Standard InChI InChI=1S/C14H13N5O3/c1-10-15-8-13(19(20)21)18(10)6-7-22-14-1 ...
Download InChI
Standard InChI Key CERVYMLDOKHKBV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310053

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
299.3 299.1018 2.12 5 95.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.73 2.04 2.04 3 22 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL3310053. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CERVYMLDOKHKBV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310053



BindingDB 50044260
PubChem 72723451
ZINC ZINC000211402225

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