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PUBCHEM-ZINC06622414

 MMsINC code: MMs03826333
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1ccccc1C(O)Cc1nccn1C
InChI:   InChI=1/C12H13ClN2O/c1-15-7-6-14-12(15)8-11(16)9-4-2-3-5-10(9)13/h2-7,11,16H,8H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -2.04961  SlogP: 2.80427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399846  Sterimol/B1: 2.62089  Sterimol/B2: 2.80719  Sterimol/B3: 2.99138
  Sterimol/B4: 5.65258  Sterimol/L: 13.404 
 
 Surface and Volume Properties
  Accessible surface: 429.788  Positive charged surface: 267.101  Negative charged surface: 162.686  Volume: 223.25
  Hydrophobic surface: 362.221  Hydrophilic surface: 67.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.