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KEYORGANICS-ZINC04002434

 MMsINC code: MMs02115087
Type: Neutral
Formula: C15H10Cl2N2O
SMILES:   Clc1cc(Oc2ccc(Cl)cc2)ccc1-c1n[nH]cc1
InChI:   InChI=1/C15H10Cl2N2O/c16-10-1-3-11(4-2-10)20-12-5-6-13(14(17)9-12)15-7-8-18-19-15/h1-9H,(H,18,19)

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Potential Energy
Epot(MMFF94)=77.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.164 g/mol  logS: -5.46739  SlogP: 5.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706881  Sterimol/B1: 3.25161  Sterimol/B2: 3.44365  Sterimol/B3: 3.92999
  Sterimol/B4: 5.07618  Sterimol/L: 15.8817 
 
 Surface and Volume Properties
  Accessible surface: 514.664  Positive charged surface: 222.762  Negative charged surface: 291.902  Volume: 262.5
  Hydrophobic surface: 431.453  Hydrophilic surface: 83.211
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.