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PUBCHEM-ZINC02560208

 MMsINC code: MMs02901039
Type: Neutral
Formula: C7H6F3N
SMILES:   Fc1c(cc(F)cc1F)CN
InChI:   InChI=1/C7H6F3N/c8-5-1-4(3-11)7(10)6(9)2-5/h1-2H,3,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.126 g/mol  logS: -1.93474  SlogP: 1.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691624  Sterimol/B1: 2.47529  Sterimol/B2: 2.67001  Sterimol/B3: 2.88178
  Sterimol/B4: 5.27445  Sterimol/L: 9.76646 
 
 Surface and Volume Properties
  Accessible surface: 313.212  Positive charged surface: 160.871  Negative charged surface: 152.341  Volume: 129.625
  Hydrophobic surface: 241.191  Hydrophilic surface: 72.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02901040
PUBCHEM-ZINC02560208