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APOLLO-ZINC02560209

 MMsINC code: MMs00053824
Type: Tautomer
Formula: C7H6F3N
SMILES:   Fc1c(CN)c(F)ccc1F
InChI:   InChI=1/C7H6F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H,3,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2338 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: 0.0819966  Sterimol/B1: 2.52596  Sterimol/B2: 2.5476  Sterimol/B3: 2.8482
  Sterimol/B4: 5.19057  Sterimol/L: 9.76671 
 
 Surface and Volume Properties
  Accessible surface: 309.099  Positive charged surface: 164.235  Negative charged surface: 144.863  Volume: 130.625
  Hydrophobic surface: 237.224  Hydrophilic surface: 71.875
 
 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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Parent related molecule:


MMs00053823
APOLLO-ZINC02560209