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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1306063
CHEMBL1306063
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N4O2

Additional synonyms for CHEMBL1306063 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(cc1)c2noc(n2)C(=O)NN
Standard InChI InChI=1S/C13H16N4O2/c1-13(2,3)9-6-4-8(5-7-9)10-15-12(19-17-1 ...
Download InChI
Standard InChI Key VCNKWJYUMPASMU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1306063

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
260.3 260.1273 1.64 2 94.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.42 1.94 3.09 3.08 2 19 0.49

Structural Alerts

There are 6 structural alerts for CHEMBL1306063. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VCNKWJYUMPASMU-UHFFFAOYSA-N
PubChem SID: 26728893

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1306063



eMolecules 5848150
Mcule MCULE-4921263422
MolPort MolPort-002-923-474
PubChem 2743180
ZINC ZINC000000115314

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