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NCID-ZINC01706169

 MMsINC code: MMs02334560
Type: Neutral
Formula: C7H4F5N
SMILES:   Fc1c(cc(F)cc1N)C(F)(F)F
InChI:   InChI=1/C7H4F5N/c8-3-1-4(7(10,11)12)6(9)5(13)2-3/h1-2H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.106 g/mol  logS: -2.75227  SlogP: 2.8773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376592  Sterimol/B1: 2.63751  Sterimol/B2: 2.63863  Sterimol/B3: 3.38154
  Sterimol/B4: 5.04252  Sterimol/L: 9.52828 
 
 Surface and Volume Properties
  Accessible surface: 317.305  Positive charged surface: 111.711  Negative charged surface: 205.594  Volume: 134
  Hydrophobic surface: 158.345  Hydrophilic surface: 158.96
 
 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.