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CHEMBLOCK-ZINC00106374

 MMsINC code: MMs00498414
Type: Neutral
Formula: C12H11ClN2O
SMILES:   Clc1n(nc(C)c1C=O)-c1ccc(cc1)C
InChI:   InChI=1/C12H11ClN2O/c1-8-3-5-10(6-4-8)15-12(13)11(7-16)9(2)14-15/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=63.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.686 g/mol  logS: -3.37776  SlogP: 2.95504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.026376  Sterimol/B1: 2.7335  Sterimol/B2: 2.89148  Sterimol/B3: 3.93464
  Sterimol/B4: 4.84577  Sterimol/L: 13.3818 
 
 Surface and Volume Properties
  Accessible surface: 446.262  Positive charged surface: 223.966  Negative charged surface: 222.296  Volume: 218.25
  Hydrophobic surface: 377.296  Hydrophilic surface: 68.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.