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KEYORGANICS-ZINC03125421

 MMsINC code: MMs02112813
Type: Neutral
Formula: C13H12Cl2N2O
SMILES:   Clc1cccc(Cl)c1Cn1cc(nc1C)C(=O)C
InChI:   InChI=1/C13H12Cl2N2O/c1-8(18)13-7-17(9(2)16-13)6-10-11(14)4-3-5-12(10)15/h3-5,7H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.4247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.158 g/mol  logS: -3.57707  SlogP: 4.01562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14223  Sterimol/B1: 1.99895  Sterimol/B2: 4.69633  Sterimol/B3: 4.79097
  Sterimol/B4: 7.69534  Sterimol/L: 12.4341 
 
 Surface and Volume Properties
  Accessible surface: 480.905  Positive charged surface: 227.678  Negative charged surface: 253.227  Volume: 250.875
  Hydrophobic surface: 418.667  Hydrophilic surface: 62.238
 
 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.