icilin   Click here for help

GtoPdb Ligand ID: 2429

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 95.71
Molecular weight 311.09
XLogP 2.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NC(=CCN1c1ccccc1O)c1cccc(c1)[N+](=O)[O-]
Isomeric SMILES O=C1NC(=CCN1c1ccccc1O)c1cccc(c1)[N+](=O)[O-]
InChI InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)
InChI Key RCEFMOGVOYEGJN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-3,6-dihydropyrimidin-2-one
Database Links Click here for help
BindingDB Ligand 50241426
CAS Registry No. 36945-98-9 (source: Scifinder)
ChEMBL Ligand CHEMBL258405
GtoPdb PubChem SID 135650372
PubChem CID 161930
RCSB PDB Ligand KX7
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Tocris
Icilin
Cat. No. 1531