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PUBCHEM-ZINC01258850

 MMsINC code: MMs02792164
Type: Neutral
Formula: C13H11NO
SMILES:   O=Cc1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H11NO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8903 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: 6.19997e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10405  Sterimol/B3: 2.5375
  Sterimol/B4: 6.48249  Sterimol/L: 13.354 
 
 Surface and Volume Properties
  Accessible surface: 406.531  Positive charged surface: 221.227  Negative charged surface: 174.233  Volume: 200
  Hydrophobic surface: 282.811  Hydrophilic surface: 123.72
 
 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.