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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL239654
CHEMBL239654
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N5O3

Additional synonyms for CHEMBL239654 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc(cc1)C(=O)C(Cn2ccnc2)Cn3ccnc3
Standard InChI InChI=1S/C16H15N5O3/c22-16(13-1-3-15(4-2-13)21(23)24)14(9-19 ...
Download InChI
Standard InChI Key NHQMESGMIUFQRN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL239654

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
325.3 325.1175 2.19 7 95.85 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
- 6.57 1.33 1.27 3 24 0.38

Structural Alerts

There are 5 structural alerts for CHEMBL239654. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NHQMESGMIUFQRN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL239654



PubChem 44437549
ZINC ZINC000028874462

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