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


NCID-ZINC01728990

 MMsINC code: MMs02352211
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(=O)C(N)C(N)C(O)=O
InChI:   InChI=1/C4H8N2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,5-6H2,(H,7,8)(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)=48.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 1.03506  SlogP: -2.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318436  Sterimol/B1: 2.96484  Sterimol/B2: 2.97787  Sterimol/B3: 3.50556
  Sterimol/B4: 4.00905  Sterimol/L: 9.42342 
 
 Surface and Volume Properties
  Accessible surface: 301.676  Positive charged surface: 186.628  Negative charged surface: 115.048  Volume: 120.875
  Hydrophobic surface: 31.2085  Hydrophilic surface: 270.4675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02352212
NCID-ZINC01728990