VU0001171   Click here for help

GtoPdb Ligand ID: 6228

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 70.4
Molecular weight 278.12
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(cc1)C=NNc1nc2ccccc2nc1C
Isomeric SMILES Oc1ccc(cc1)/C=N/Nc1nc2ccccc2nc1C
InChI InChI=1S/C16H14N4O/c1-11-16(19-15-5-3-2-4-14(15)18-11)20-17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,20)/b17-10+
InChI Key WDPUHMPVZBSBGB-LICLKQGHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(1E)-[2-(3-methylquinoxalin-2-yl)hydrazin-1-ylidene]methyl]phenol
Database Links Click here for help
CAS Registry No. 307506-49-6 (source: Scifinder)
ChEMBL Ligand CHEMBL515763
GtoPdb PubChem SID 178102849
PubChem CID 5725998
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UniChem Compound Search for chemical match using the InChIKey WDPUHMPVZBSBGB-LICLKQGHSA-N
UniChem Connectivity Search for chemical match using the InChIKey WDPUHMPVZBSBGB-LICLKQGHSA-N