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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3310578
CHEMBL3310578
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N5O3S

Additional synonyms for CHEMBL3310578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1NC(=S)NNC(=O)c2cc(c[nH]2)[N+](=O)[O-]
Standard InChI InChI=1S/C13H13N5O3S/c1-8-4-2-3-5-10(8)15-13(22)17-16-12(19) ...
Download InChI
Standard InChI Key UXHQTMYQXUZKHB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3310578

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 1.86 3 112.09 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
8.91 .14 1.93 1.91 2 22 0.39

Structural Alerts

There are 14 structural alerts for CHEMBL3310578. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UXHQTMYQXUZKHB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3310578



PubChem 118706621
ZINC ZINC000299840034

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