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


PUBCHEM-ZINC05159335

 MMsINC code: MMs03215190
Type: Neutral
Formula: C3H6N2O2
SMILES:   O=C(C(=O)NN)C
InChI:   InChI=1/C3H6N2O2/c1-2(6)3(7)5-4/h4H2,1H3,(H,5,7)

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)=43.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.093 g/mol  logS: -0.18774  SlogP: -1.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340388  Sterimol/B1: 2.31596  Sterimol/B2: 2.42544  Sterimol/B3: 3.0173
  Sterimol/B4: 3.66266  Sterimol/L: 9.3413 
 
 Surface and Volume Properties
  Accessible surface: 257.78  Positive charged surface: 158.655  Negative charged surface: 99.1243  Volume: 91.75
  Hydrophobic surface: 82.3982  Hydrophilic surface: 175.3818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.