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CHEMBRIDGE-ZINC00275361

 MMsINC code: MMs00600017
Type: Neutral
Formula: C19H15NO2
SMILES:   Oc1cc(O)ccc1\C=N\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H15NO2/c21-18-11-8-16(19(22)12-18)13-20-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,21-22H/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.334 g/mol  logS: -5.0121  SlogP: 4.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138869  Sterimol/B1: 2.77095  Sterimol/B2: 2.8087  Sterimol/B3: 3.51059
  Sterimol/B4: 4.15677  Sterimol/L: 19.0243 
 
 Surface and Volume Properties
  Accessible surface: 548.471  Positive charged surface: 294.15  Negative charged surface: 243.25  Volume: 287
  Hydrophobic surface: 446.873  Hydrophilic surface: 101.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.