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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183356
CHEMBL3183356
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H13N5

Additional synonyms for CHEMBL3183356 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1NC(=N)NC(=N)N
Standard InChI InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1 ...
Download InChI
Standard InChI Key SQZCAOHYQSOZCE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183356

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
191.2 191.1171 0.82 1 97.78 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 5 0 5 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.56 1.18 -.53 1 14 0.34

Structural Alerts

There are 4 structural alerts for CHEMBL3183356. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SQZCAOHYQSOZCE-UHFFFAOYSA-N
PubChem SID: 144211632

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183356



ACToR 92679-92-0 93-69-6
eMolecules 507004
EPA CompTox Dashboard DTXSID3042051
FDA SRS 5T9Z06LCV4
IBM Patent System E7217FE2C0C4F0F7C907F47AA65DF9C5
Mcule MCULE-5684506816
MolPort MolPort-000-471-476
Nikkaji J64.492G
NMRShiftDB 20202502
PubChem 7155
PubChem: Thomson Pharma 15322265
SureChEMBL SCHEMBL19038554 SCHEMBL38790
ZINC ZINC000003875632

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