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NCID-ZINC01565054

 MMsINC code: MMs02226657
Type: Tautomer
Formula: C6H4F6N2
SMILES:   FC(F)(F)C1(NC=CC=N1)C(F)(F)F
InChI:   InChI=1/C6H4F6N2/c7-5(8,9)4(6(10,11)12)13-2-1-3-14-4/h1-3,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.1 g/mol  logS: -2.12815  SlogP: 2.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376326  Sterimol/B1: 3.58625  Sterimol/B2: 3.60017  Sterimol/B3: 3.62324
  Sterimol/B4: 3.75494  Sterimol/L: 8.87662 
 
 Surface and Volume Properties
  Accessible surface: 317.313  Positive charged surface: 112.606  Negative charged surface: 204.707  Volume: 140
  Hydrophobic surface: 99.1551  Hydrophilic surface: 218.1579
 
 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:


MMs02226656
NCID-ZINC01565054