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PUBCHEM-ZINC05828531

 MMsINC code: MMs03403992
Type: Neutral
Formula: C3H5NO
SMILES:   O=C1CNC1
InChI:   InChI=1/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 71.079 g/mol  logS: 0.16233  SlogP: -0.8413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39912  Sterimol/B1: 2.52917  Sterimol/B2: 2.60244  Sterimol/B3: 3.03651
  Sterimol/B4: 3.89095  Sterimol/L: 6.74224 
 
 Surface and Volume Properties
  Accessible surface: 219.312  Positive charged surface: 78.4683  Negative charged surface: 55.3669  Volume: 70.5
  Hydrophobic surface: 85.4765  Hydrophilic surface: 133.8355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.