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NCID-ZINC01634208

MMsINC code: MMs02278283

Type: Neutral
Formula: C3H5NO
SMILES:   O(CC#N)C
InChI:   InChI=1/C3H5NO/c1-5-3-2-4/h3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 71.079 g/mol  logS: -0.11055  SlogP: 0.156384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107918  Sterimol/B1: 2.37525  Sterimol/B2: 2.37586  Sterimol/B3: 2.49062
  Sterimol/B4: 2.64225  Sterimol/L: 8.8309 
 
 Surface and Volume Properties
  Accessible surface: 234.055  Positive charged surface: 175.969  Negative charged surface: 58.0858  Volume: 77.5
  Hydrophobic surface: 127.173  Hydrophilic surface: 106.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.