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CHEMBRIDGE-ZINC04545836

 MMsINC code: MMs00771184
Type: Tautomer
Formula: C10H12Cl2N2+2
SMILES:   Clc1cccc(Cl)c1C1[NH+]2[NH+]1CCC2
InChI:   InChI=1/C10H12Cl2N2/c11-7-3-1-4-8(12)9(7)10-13-5-2-6-14(10)13/h1,3-4,10,13-14H,2,5-6H2/q+2

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Potential Energy
Epot(MMFF94)=56.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.126 g/mol  logS: -2.59224  SlogP: 0.1896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0586264  Sterimol/B1: 2.50963  Sterimol/B2: 3.25246  Sterimol/B3: 4.77201
  Sterimol/B4: 4.77235  Sterimol/L: 12.3341 
 
 Surface and Volume Properties
  Accessible surface: 403.552  Positive charged surface: 234.858  Negative charged surface: 168.694  Volume: 203.125
  Hydrophobic surface: 362.983  Hydrophilic surface: 40.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00771183
CHEMBRIDGE-ZINC04545836