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PUBCHEM-ZINC05283247

 MMsINC code: MMs03231630
Type: Neutral
Formula: C4H5NO
SMILES:   O=C(N)C#CC
InChI:   InChI=1/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.56956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 83.09 g/mol  logS: -1.11815  SlogP: -0.504992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268867  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 2.62827
  Sterimol/B4: 3.51285  Sterimol/L: 9.11035 
 
 Surface and Volume Properties
  Accessible surface: 259.085  Positive charged surface: 135.881  Negative charged surface: 123.205  Volume: 87.625
  Hydrophobic surface: 113.899  Hydrophilic surface: 145.186
 
 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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Ions/Tautomers related molecules: no related molecules available.