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ALFAAESAR-ZINC04240283

 MMsINC code: MMs00024554
Type: Neutral
Formula: C7H5F4N
SMILES:   Fc1cccc(C(F)(F)F)c1N
InChI:   InChI=1/C7H5F4N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0877 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: 0.0457305  Sterimol/B1: 2.63702  Sterimol/B2: 2.64013  Sterimol/B3: 2.87776
  Sterimol/B4: 5.2054  Sterimol/L: 8.78248 
 
 Surface and Volume Properties
  Accessible surface: 307.188  Positive charged surface: 114.243  Negative charged surface: 192.945  Volume: 132.375
  Hydrophobic surface: 166.502  Hydrophilic surface: 140.686
 
 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.