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PUBCHEM-ZINC05763062

 MMsINC code: MMs03376335
Type: Neutral
Formula: C13H12ClN
SMILES:   Clc1cc(ccc1)-c1ccc(cc1)CN
InChI:   InChI=1/C13H12ClN/c14-13-3-1-2-12(8-13)11-6-4-10(9-15)5-7-11/h1-8H,9,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3982 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: 0.0221808  Sterimol/B1: 2.43386  Sterimol/B2: 2.48299  Sterimol/B3: 2.92434
  Sterimol/B4: 5.91582  Sterimol/L: 13.9595 
 
 Surface and Volume Properties
  Accessible surface: 435.323  Positive charged surface: 212.971  Negative charged surface: 211.281  Volume: 213.625
  Hydrophobic surface: 361.029  Hydrophilic surface: 74.294
 
 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


MMs03376336
PUBCHEM-ZINC05763062