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PUBCHEM-ZINC05113415

 MMsINC code: MMs03201672
Type: Neutral
Formula: C4H10F2N2
SMILES:   FC(F)(CCN)CN
InChI:   InChI=1/C4H10F2N2/c5-4(6,3-8)1-2-7/h1-3,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.134 g/mol  logS: 0.12163  SlogP: 0.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921208  Sterimol/B1: 2.16553  Sterimol/B2: 2.6286  Sterimol/B3: 2.64849
  Sterimol/B4: 3.1703  Sterimol/L: 10.4313 
 
 Surface and Volume Properties
  Accessible surface: 292.817  Positive charged surface: 210.872  Negative charged surface: 81.9444  Volume: 111.375
  Hydrophobic surface: 111.868  Hydrophilic surface: 180.949
 
 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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Ions/Tautomers related molecules


MMs03201673
PUBCHEM-ZINC05113415