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PUBCHEM-ZINC01259547

 MMsINC code: MMs02792416
Type: Neutral
Formula: C13H11NO
SMILES:   O=Cc1ccc(cc1)-c1ccccc1N
InChI:   InChI=1/C13H11NO/c14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11/h1-9H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.53825  SlogP: 2.7483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514866  Sterimol/B1: 2.32802  Sterimol/B2: 2.39077  Sterimol/B3: 3.17036
  Sterimol/B4: 5.59438  Sterimol/L: 13.3794 
 
 Surface and Volume Properties
  Accessible surface: 404.841  Positive charged surface: 232.305  Negative charged surface: 168.636  Volume: 199.875
  Hydrophobic surface: 298.821  Hydrophilic surface: 106.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.