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CHEMBRIDGE-ZINC00302227

 MMsINC code: MMs00604181
Type: Neutral
Formula: C18H12N2O3
SMILES:   O1C=C(C(=O)c2c1cc(O)cc2)c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C18H12N2O3/c21-14-6-7-15-17(8-14)23-11-16(18(15)22)12-9-19-20(10-12)13-4-2-1-3-5-13/h1-11,21H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.305 g/mol  logS: -4.05124  SlogP: 3.1941  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249948  Sterimol/B1: 2.38285  Sterimol/B2: 3.36458  Sterimol/B3: 3.62801
  Sterimol/B4: 4.85333  Sterimol/L: 18.0591 
 
 Surface and Volume Properties
  Accessible surface: 528.749  Positive charged surface: 278.516  Negative charged surface: 250.233  Volume: 280.5
  Hydrophobic surface: 420.103  Hydrophilic surface: 108.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.