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ASINEX-ZINC04716343

 MMsINC code: MMs00364572
Type: Tautomer
Formula: C2H5F2N
SMILES:   FC(F)CN
InChI:   InChI=1/C2H5F2N/c3-2(4)1-5/h2H,1,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 81.065 g/mol  logS: 0.18999  SlogP: 0.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264397  Sterimol/B1: 2.38361  Sterimol/B2: 2.528  Sterimol/B3: 2.96968
  Sterimol/B4: 3.31037  Sterimol/L: 6.89541 
 
 Surface and Volume Properties
  Accessible surface: 216.525  Positive charged surface: 135.036  Negative charged surface: 81.4894  Volume: 66.375
  Hydrophobic surface: 73.0347  Hydrophilic surface: 143.4903
 
 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:


MMs00364571
ASINEX-ZINC04716343