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


PUBCHEM-ZINC02025416

 MMsINC code: MMs02857685
Type: Neutral
Formula: C4H8N2O4
SMILES:   O(C(NC(=O)N)C(O)=O)C
InChI:   InChI=1/C4H8N2O4/c1-10-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m0/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)=-3.81964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.27047  SlogP: -1.2882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18054  Sterimol/B1: 2.22621  Sterimol/B2: 2.32825  Sterimol/B3: 3.50253
  Sterimol/B4: 5.40635  Sterimol/L: 9.49567 
 
 Surface and Volume Properties
  Accessible surface: 314.297  Positive charged surface: 217.672  Negative charged surface: 96.6248  Volume: 122.625
  Hydrophobic surface: 86.7852  Hydrophilic surface: 227.5118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02857686
PUBCHEM-ZINC02025416