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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3309335
CHEMBL3309335
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17N3O2

Additional synonyms for CHEMBL3309335 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2ncccc2C1=O
Standard InChI InChI=1S/C13H17N3O2/c1-3-8-15-11-10(6-5-7-14-11)12(17)16(9-4 ...
Download InChI
Standard InChI Key VFIFWXIQCFAUJZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3309335

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
247.3 247.1321 1.38 4 56.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.84 3.06 3.06 2 18 0.82

Structural Alerts

There are no structural alerts for CHEMBL3309335

Compound Cross References

ChemSpider ChemSpider:VFIFWXIQCFAUJZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3309335



PubChem 118705758
ZINC ZINC000299840053

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