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KEYORGANICS-ZINC04002569

 MMsINC code: MMs02115223
Type: Neutral
Formula: C12H10Cl2N2
SMILES:   Clc1cc(Cl)ccc1-c1[nH]nc2c1CCC2
InChI:   InChI=1/C12H10Cl2N2/c13-7-4-5-8(10(14)6-7)12-9-2-1-3-11(9)15-16-12/h4-6H,1-3H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=63.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.132 g/mol  logS: -4.25827  SlogP: 3.87214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116845  Sterimol/B1: 2.41622  Sterimol/B2: 3.51136  Sterimol/B3: 4.11074
  Sterimol/B4: 5.04466  Sterimol/L: 13.379 
 
 Surface and Volume Properties
  Accessible surface: 436.232  Positive charged surface: 228.982  Negative charged surface: 207.25  Volume: 221.75
  Hydrophobic surface: 377.235  Hydrophilic surface: 58.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.