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


PUBCHEM-ZINC05112753

 MMsINC code: MMs03201171
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(=O)CN(CN)C(O)=O
InChI:   InChI=1/C4H8N2O4/c5-2-6(4(9)10)1-3(7)8/h1-2,5H2,(H,7,8)(H,9,10)

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)=-20.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 1.28569  SlogP: -1.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172078  Sterimol/B1: 2.13306  Sterimol/B2: 2.99171  Sterimol/B3: 3.89866
  Sterimol/B4: 4.41557  Sterimol/L: 9.49448 
 
 Surface and Volume Properties
  Accessible surface: 306.828  Positive charged surface: 193.614  Negative charged surface: 113.214  Volume: 121.375
  Hydrophobic surface: 56.0298  Hydrophilic surface: 250.7982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.