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NCID-ZINC01759690

 MMsINC code: MMs02366625
Type: Tautomer
Formula: C5H8F6N2
SMILES:   FC(F)(C(F)(F)CN)C(F)(F)CN
InChI:   InChI=1/C5H8F6N2/c6-3(7,1-12)5(10,11)4(8,9)2-13/h1-2,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.121 g/mol  logS: -1.08328  SlogP: 2.0694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837715  Sterimol/B1: 2.30401  Sterimol/B2: 2.58116  Sterimol/B3: 2.80319
  Sterimol/B4: 3.1879  Sterimol/L: 11.6789 
 
 Surface and Volume Properties
  Accessible surface: 339.599  Positive charged surface: 178.589  Negative charged surface: 161.01  Volume: 140.75
  Hydrophobic surface: 76.7854  Hydrophilic surface: 262.8136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02366624
NCID-ZINC01759690