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PUBCHEM-ZINC05766926

 MMsINC code: MMs03379884
Type: Neutral
Formula: C13H12FN
SMILES:   Fc1ccccc1-c1ccc(cc1)CN
InChI:   InChI=1/C13H12FN/c14-13-4-2-1-3-12(13)11-7-5-10(9-15)6-8-11/h1-8H,9,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.244 g/mol  logS: -3.77116  SlogP: 3.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462791  Sterimol/B1: 2.38934  Sterimol/B2: 2.39954  Sterimol/B3: 3.38007
  Sterimol/B4: 4.95441  Sterimol/L: 13.9657 
 
 Surface and Volume Properties
  Accessible surface: 419.699  Positive charged surface: 245.587  Negative charged surface: 169.038  Volume: 202
  Hydrophobic surface: 346.273  Hydrophilic surface: 73.426
 
 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


MMs03379885
PUBCHEM-ZINC05766926