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PUBCHEM-ZINC01492791

 MMsINC code: MMs02812281
Type: Neutral
Formula: C3H9FN2O
SMILES:   FC(CN)CON
InChI:   InChI=1/C3H9FN2O/c4-3(1-5)2-7-6/h3H,1-2,5-6H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.116 g/mol  logS: 0.16585  SlogP: -0.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117126  Sterimol/B1: 2.34442  Sterimol/B2: 2.55968  Sterimol/B3: 3.06646
  Sterimol/B4: 3.88219  Sterimol/L: 9.62567 
 
 Surface and Volume Properties
  Accessible surface: 282.384  Positive charged surface: 210.44  Negative charged surface: 71.9441  Volume: 101.25
  Hydrophobic surface: 104.677  Hydrophilic surface: 177.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.