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KEYORGANICS-ZINC04025189

 MMsINC code: MMs02117359
Type: Neutral
Formula: C15H8ClF3N2O2
SMILES:   ClC1=CC(=Cn2c1nc(c2)-c1cc2OCOc2cc1)C(F)(F)F
InChI:   InChI=1/C15H8ClF3N2O2/c16-10-4-9(15(17,18)19)5-21-6-11(20-14(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-6H,7H2

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Potential Energy
Epot(MMFF94)=73.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.688 g/mol  logS: -4.88941  SlogP: 4.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00884125  Sterimol/B1: 2.68352  Sterimol/B2: 2.69737  Sterimol/B3: 2.77947
  Sterimol/B4: 7.15209  Sterimol/L: 16.4821 
 
 Surface and Volume Properties
  Accessible surface: 512.259  Positive charged surface: 208.664  Negative charged surface: 303.595  Volume: 262.125
  Hydrophobic surface: 328.927  Hydrophilic surface: 183.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.