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


PUBCHEM-ZINC05600811

 MMsINC code: MMs03320465
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC(=O)C(N)C(C(=O)N)=C
InChI:   InChI=1/C5H8N2O3/c1-2(4(7)8)3(6)5(9)10/h3H,1,6H2,(H2,7,8)(H,9,10)/t3-/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)=26.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: -0.06212  SlogP: -1.5602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.457966  Sterimol/B1: 2.45795  Sterimol/B2: 3.49785  Sterimol/B3: 3.64878
  Sterimol/B4: 5.54033  Sterimol/L: 8.04862 
 
 Surface and Volume Properties
  Accessible surface: 301.516  Positive charged surface: 171.678  Negative charged surface: 129.838  Volume: 124
  Hydrophobic surface: 47.9519  Hydrophilic surface: 253.5641
 
 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


MMs03320466
PUBCHEM-ZINC05600811