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ACROSORGANICS-ZINC00056709

 MMsINC code: MMs00003288
Type: Neutral
Formula: C8H3F3N2O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(cc1)C#N
InChI:   InChI=1/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.118 g/mol  logS: -3.58259  SlogP: 2.79678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029572  Sterimol/B1: 2.63753  Sterimol/B2: 2.6386  Sterimol/B3: 2.88139
  Sterimol/B4: 6.02366  Sterimol/L: 10.848 
 
 Surface and Volume Properties
  Accessible surface: 347.331  Positive charged surface: 88.8936  Negative charged surface: 258.437  Volume: 155.375
  Hydrophobic surface: 104.476  Hydrophilic surface: 242.855
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.