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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310389
CHEMBL3310389
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13N5O5

Additional synonyms for CHEMBL3310389 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cc(cc1C(=O)NNC(=O)NCc2occc2)[N+](=O)[O-]
Standard InChI InChI=1S/C12H13N5O5/c1-16-7-8(17(20)21)5-10(16)11(18)14-15-1 ...
Download InChI
Standard InChI Key GMYLSUQEHDAENO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310389

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
307.3 307.0917 0.67 4 131.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.97 - 1.24 1.23 2 22 0.56

Structural Alerts

There are 10 structural alerts for CHEMBL3310389. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GMYLSUQEHDAENO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310389



PubChem 118706470
ZINC ZINC000299836119

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