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ALFAAESAR-ZINC00157125

 MMsINC code: MMs00020291
Type: Neutral
Formula: C8H5F2N
SMILES:   Fc1c(cccc1F)CC#N
InChI:   InChI=1/C8H5F2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.131 g/mol  logS: -2.38724  SlogP: 2.03085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105667  Sterimol/B1: 2.49003  Sterimol/B2: 2.78365  Sterimol/B3: 3.63562
  Sterimol/B4: 5.08219  Sterimol/L: 9.95056 
 
 Surface and Volume Properties
  Accessible surface: 316.872  Positive charged surface: 148.403  Negative charged surface: 168.47  Volume: 134.625
  Hydrophobic surface: 241.711  Hydrophilic surface: 75.161
 
 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.