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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310376
CHEMBL3310376
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N5O4

Additional synonyms for CHEMBL3310376 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1c[nH]c(c1)C(=O)NNC(=O)NCc2ccccc2
Standard InChI InChI=1S/C13H13N5O4/c19-12(11-6-10(8-14-11)18(21)22)16-17-13 ...
Download InChI
Standard InChI Key PLHVRALEQIVKAL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310376

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 1.07 4 129.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.35 - 1.38 1.09 2 22 0.5

Structural Alerts

There are 10 structural alerts for CHEMBL3310376. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PLHVRALEQIVKAL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310376



PubChem 32425331
ZINC ZINC000025115662

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