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


PUBCHEM-ZINC06505174

 MMsINC code: MMs03774265
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(C(N)C(O)=O)C(=O)N
InChI:   InChI=1/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m1/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)=36.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.64624  SlogP: -2.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262103  Sterimol/B1: 2.89503  Sterimol/B2: 3.18295  Sterimol/B3: 3.35669
  Sterimol/B4: 3.87394  Sterimol/L: 9.31979 
 
 Surface and Volume Properties
  Accessible surface: 302.649  Positive charged surface: 186.317  Negative charged surface: 116.332  Volume: 118.625
  Hydrophobic surface: 26.4637  Hydrophilic surface: 276.1853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03774266
PUBCHEM-ZINC06505174