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OAKWOOD-ZINC02559542

 MMsINC code: MMs02546176
Type: Neutral
Formula: C7H3FN2O2
SMILES:   Fc1cc(cc([N+](=O)[O-])c1)C#N
InChI:   InChI=1/C7H3FN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.111 g/mol  logS: -2.82102  SlogP: 1.60558  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.15748e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.84214
  Sterimol/B4: 5.60594  Sterimol/L: 10.5867 
 
 Surface and Volume Properties
  Accessible surface: 321.725  Positive charged surface: 108.573  Negative charged surface: 213.152  Volume: 132.25
  Hydrophobic surface: 159.533  Hydrophilic surface: 162.192
 
 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.