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PUBCHEM-ZINC05131797

 MMsINC code: MMs03206689
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1568 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: 0.127892  Sterimol/B1: 2.29166  Sterimol/B2: 2.54339  Sterimol/B3: 3.23435
  Sterimol/B4: 3.62673  Sterimol/L: 9.62169 
 
 Surface and Volume Properties
  Accessible surface: 282.351  Positive charged surface: 214.098  Negative charged surface: 68.2527  Volume: 99
  Hydrophobic surface: 108.403  Hydrophilic surface: 173.948
 
 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.