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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310576
CHEMBL3310576
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N5O3S

Additional synonyms for CHEMBL3310576 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1c[nH]c(c1)C(=O)NNC(=S)NCc2ccccc2
Standard InChI InChI=1S/C13H13N5O3S/c19-12(11-6-10(8-14-11)18(20)21)16-17-1 ...
Download InChI
Standard InChI Key SMCZOXCPBZBEAJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310576

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
319.4 319.0739 1.23 4 112.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.28 .89 2.02 2.01 2 22 0.38

Structural Alerts

There are 15 structural alerts for CHEMBL3310576. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SMCZOXCPBZBEAJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310576



PubChem 118706619
ZINC ZINC000299839698

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