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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3309639
CHEMBL3309639
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N4O3

Additional synonyms for CHEMBL3309639 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCCNc1oc2cc(ccc2n1)[N+](=O)[O-]
Standard InChI InChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12-14-10-5-4-9(16(17)18 ...
Download InChI
Standard InChI Key MUAIVLBSRZQGEU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3309639

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
264.3 264.1222 2.1 6 84.44 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.45 1.87 -.17 2 19 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL3309639. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MUAIVLBSRZQGEU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3309639



PubChem 79881119

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