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


NCID-ZINC01648988

 MMsINC code: MMs02289029
Type: Neutral
Formula: C4H8N2O3
SMILES:   OC(CC(=O)N)C(=O)N
InChI:   InChI=1/C4H8N2O3/c5-3(8)1-2(7)4(6)9/h2,7H,1H2,(H2,5,8)(H2,6,9)/t2-/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)=10.5631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.119 g/mol  logS: 0.17296  SlogP: -2.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118005  Sterimol/B1: 2.55046  Sterimol/B2: 2.75546  Sterimol/B3: 3.26035
  Sterimol/B4: 4.00161  Sterimol/L: 9.7099 
 
 Surface and Volume Properties
  Accessible surface: 297.917  Positive charged surface: 195.463  Negative charged surface: 102.454  Volume: 113.75
  Hydrophobic surface: 44.6129  Hydrophilic surface: 253.3041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.