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ACROSORGANICS-ZINC00164786

 MMsINC code: MMs00006280
Type: Neutral
Formula: C7H5F4N
SMILES:   Fc1ccc(N)cc1C(F)(F)F
InChI:   InChI=1/C7H5F4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.116 g/mol  logS: -2.45729  SlogP: 2.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373136  Sterimol/B1: 2.63672  Sterimol/B2: 2.64042  Sterimol/B3: 3.35247
  Sterimol/B4: 4.6933  Sterimol/L: 9.28353 
 
 Surface and Volume Properties
  Accessible surface: 314.665  Positive charged surface: 123.645  Negative charged surface: 191.02  Volume: 131.5
  Hydrophobic surface: 151.94  Hydrophilic surface: 162.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.