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KEYORGANICS-ZINC04105203

 MMsINC code: MMs02123008
Type: Neutral
Formula: C17H12Cl3FN2O
SMILES:   Clc1n(cnc1Cl)CC(O)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChI:   InChI=1/C17H12Cl3FN2O/c18-13-5-1-11(2-6-13)17(24,12-3-7-14(21)8-4-12)9-23-10-22-15(19)16(23)20/h1-8,10,24H,9H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.653 g/mol  logS: -6.33674  SlogP: 5.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260664  Sterimol/B1: 2.96389  Sterimol/B2: 4.74224  Sterimol/B3: 4.9244
  Sterimol/B4: 7.913  Sterimol/L: 14.3338 
 
 Surface and Volume Properties
  Accessible surface: 550.598  Positive charged surface: 200.772  Negative charged surface: 349.827  Volume: 315.125
  Hydrophobic surface: 511.827  Hydrophilic surface: 38.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.