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PUBCHEM-ZINC05763214

 MMsINC code: MMs03376481
Type: Neutral
Formula: C13H12ClN
SMILES:   Clc1ccc(cc1)-c1cc(ccc1)CN
InChI:   InChI=1/C13H12ClN/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-8H,9,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.699 g/mol  logS: -4.21047  SlogP: 3.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254638  Sterimol/B1: 2.378  Sterimol/B2: 2.53486  Sterimol/B3: 3.00655
  Sterimol/B4: 6.48333  Sterimol/L: 13.6893 
 
 Surface and Volume Properties
  Accessible surface: 435.919  Positive charged surface: 210.942  Negative charged surface: 213.906  Volume: 212.625
  Hydrophobic surface: 361.784  Hydrophilic surface: 74.135
 
 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


MMs03376482
PUBCHEM-ZINC05763214