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


PUBCHEM-ZINC05600794

 MMsINC code: MMs03320457
Type: Neutral
Formula: C6H10N2O3
SMILES:   OC(=O)C(N)C(CC(=O)N)=C
InChI:   InChI=1/C6H10N2O3/c1-3(2-4(7)9)5(8)6(10)11/h5H,1-2,8H2,(H2,7,9)(H,10,11)/t5-/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)=35.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.157 g/mol  logS: 0.05596  SlogP: -1.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293403  Sterimol/B1: 2.11483  Sterimol/B2: 3.04905  Sterimol/B3: 3.72037
  Sterimol/B4: 5.94946  Sterimol/L: 10.052 
 
 Surface and Volume Properties
  Accessible surface: 332.989  Positive charged surface: 213.555  Negative charged surface: 119.434  Volume: 143.25
  Hydrophobic surface: 75.9596  Hydrophilic surface: 257.0294
 
 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


MMs03320458
PUBCHEM-ZINC05600794