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ENAMINE-ZINC05162276

 MMsINC code: MMs01593718
Type: Neutral
Formula: C13H9F3N2
SMILES:   Fc1cc(F)ccc1N\N=C\c1cc(F)ccc1
InChI:   InChI=1/C13H9F3N2/c14-10-3-1-2-9(6-10)8-17-18-13-5-4-11(15)7-12(13)16/h1-8,18H/b17-8+

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Potential Energy
Epot(MMFF94)=53.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.223 g/mol  logS: -3.89185  SlogP: 3.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.33634e-07  Sterimol/B1: 2.09936  Sterimol/B2: 2.10052  Sterimol/B3: 3.4948
  Sterimol/B4: 4.94731  Sterimol/L: 14.7094 
 
 Surface and Volume Properties
  Accessible surface: 452.458  Positive charged surface: 211.834  Negative charged surface: 240.624  Volume: 217
  Hydrophobic surface: 412.511  Hydrophilic surface: 39.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.