logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC02010794

 MMsINC code: MMs02848944
Type: Neutral
Formula: C4H5NO2
SMILES:   OC(=O)C1N=C1C
InChI:   InChI=1/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)/t3-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=39.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.089 g/mol  logS: -0.1687  SlogP: -0.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123019  Sterimol/B1: 2.48925  Sterimol/B2: 2.75385  Sterimol/B3: 2.85157
  Sterimol/B4: 3.88962  Sterimol/L: 8.42078 
 
 Surface and Volume Properties
  Accessible surface: 262.057  Positive charged surface: 151.684  Negative charged surface: 110.373  Volume: 92.125
  Hydrophobic surface: 121.233  Hydrophilic surface: 140.824
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02848945
PUBCHEM-ZINC02010794