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KEYORGANICS-ZINC01392802

 MMsINC code: MMs02100926
Type: Neutral
Formula: C16H10Cl2N2O
SMILES:   Clc1cc(Cl)ccc1-c1nc(ncc1)-c1ccc(O)cc1
InChI:   InChI=1/C16H10Cl2N2O/c17-11-3-6-13(14(18)9-11)15-7-8-19-16(20-15)10-1-4-12(21)5-2-10/h1-9,21H

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Potential Energy
Epot(MMFF94)=59.0634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.175 g/mol  logS: -6.47521  SlogP: 4.823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347878  Sterimol/B1: 3.15164  Sterimol/B2: 3.78718  Sterimol/B3: 4.52557
  Sterimol/B4: 5.341  Sterimol/L: 16.1135 
 
 Surface and Volume Properties
  Accessible surface: 517.525  Positive charged surface: 239.895  Negative charged surface: 268.666  Volume: 275.125
  Hydrophobic surface: 447.499  Hydrophilic surface: 70.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.