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KEYORGANICS-ZINC04002572

 MMsINC code: MMs02115228
Type: Neutral
Formula: C12H10Cl2N2
SMILES:   Clc1cc(ccc1Cl)-c1[nH]nc2c1CCC2
InChI:   InChI=1/C12H10Cl2N2/c13-9-5-4-7(6-10(9)14)12-8-2-1-3-11(8)15-16-12/h4-6H,1-3H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=62.4269 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: 0.0614668  Sterimol/B1: 2.68388  Sterimol/B2: 2.9346  Sterimol/B3: 3.47542
  Sterimol/B4: 6.19156  Sterimol/L: 13.3853 
 
 Surface and Volume Properties
  Accessible surface: 436.023  Positive charged surface: 224.419  Negative charged surface: 211.604  Volume: 220.75
  Hydrophobic surface: 375.173  Hydrophilic surface: 60.85
 
 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.