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KEYORGANICS-ZINC03063512

 MMsINC code: MMs02111930
Type: Neutral
Formula: C16H10ClF3N2O
SMILES:   Clc1cc(cnc1Oc1ccc(-n2cccc2)cc1)C(F)(F)F
InChI:   InChI=1/C16H10ClF3N2O/c17-14-9-11(16(18,19)20)10-21-15(14)23-13-5-3-12(4-6-13)22-7-1-2-8-22/h1-10H

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Potential Energy
Epot(MMFF94)=79.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.716 g/mol  logS: -4.17264  SlogP: 5.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651388  Sterimol/B1: 2.60658  Sterimol/B2: 3.30961  Sterimol/B3: 3.56639
  Sterimol/B4: 6.3431  Sterimol/L: 16.3948 
 
 Surface and Volume Properties
  Accessible surface: 536.395  Positive charged surface: 200.792  Negative charged surface: 335.603  Volume: 276.125
  Hydrophobic surface: 387.353  Hydrophilic surface: 149.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.