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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310380
CHEMBL3310380
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N5O4

Additional synonyms for CHEMBL3310380 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc(cc1C(=O)NNC(=O)Nc2ccccc2)[N+](=O)[O-]
Standard InChI InChI=1S/C13H13N5O4/c1-17-8-10(18(21)22)7-11(17)12(19)15-16- ...
Download InChI
Standard InChI Key IGPLLQWUMGLVMQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310380

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
303.3 303.0968 1.4 3 118.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.55 .25 1.83 1.79 2 22 0.59

Structural Alerts

There are 9 structural alerts for CHEMBL3310380. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IGPLLQWUMGLVMQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310380



PubChem 118706462
ZINC ZINC000299836884

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