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


PUBCHEM-ZINC05161342

 MMsINC code: MMs03216791
Type: Neutral
Formula: C6H12N2O4
SMILES:   O(C(=O)C)CCN(N=O)CCO
InChI:   InChI=1/C6H12N2O4/c1-6(10)12-5-3-8(7-11)2-4-9/h9H,2-5H2,1H3

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)=35.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: -0.00382  SlogP: -0.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860985  Sterimol/B1: 2.9074  Sterimol/B2: 3.27992  Sterimol/B3: 3.42677
  Sterimol/B4: 4.50663  Sterimol/L: 12.4561 
 
 Surface and Volume Properties
  Accessible surface: 379.121  Positive charged surface: 263.352  Negative charged surface: 115.769  Volume: 159.5
  Hydrophobic surface: 293.047  Hydrophilic surface: 86.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.