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


CHEMDIV-ZINC00259773

 MMsINC code: MMs00847193
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NCC1
InChI:   InChI=1/C6H8N2O4/c9-4-1-2-7-6(12)8(4)3-5(10)11/h1-3H2,(H,7,12)(H,10,11)

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)=-23.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: 0.08775  SlogP: -0.9871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161839  Sterimol/B1: 2.75798  Sterimol/B2: 2.86451  Sterimol/B3: 3.43369
  Sterimol/B4: 5.01978  Sterimol/L: 10.4398 
 
 Surface and Volume Properties
  Accessible surface: 329.102  Positive charged surface: 217.01  Negative charged surface: 112.092  Volume: 140.75
  Hydrophobic surface: 126.703  Hydrophilic surface: 202.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00847194
CHEMDIV-ZINC00259773