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PUBCHEM-ZINC06070776

 MMsINC code: MMs03523619
Type: Neutral
Formula: C14H13ClN2
SMILES:   Cl\C(=N\Nc1ccccc1)\c1ccc(cc1)C
InChI:   InChI=1/C14H13ClN2/c1-11-7-9-12(10-8-11)14(15)17-16-13-5-3-2-4-6-13/h2-10,16H,1H3/b17-14-

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Potential Energy
Epot(MMFF94)=70.1404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.725 g/mol  logS: -4.60087  SlogP: 4.00752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328708  Sterimol/B1: 2.10336  Sterimol/B2: 2.51222  Sterimol/B3: 3.30396
  Sterimol/B4: 6.17771  Sterimol/L: 15.7391 
 
 Surface and Volume Properties
  Accessible surface: 480.283  Positive charged surface: 230.138  Negative charged surface: 250.145  Volume: 240.375
  Hydrophobic surface: 401.799  Hydrophilic surface: 78.484
 
 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.