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


PUBCHEM-ZINC05494329

 MMsINC code: MMs03285985
Type: Neutral
Formula: C5H8N2O3
SMILES:   OC(=O)\C=C(\NC(=O)N)/C
InChI:   InChI=1/C5H8N2O3/c1-3(2-4(8)9)7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/b3-2-

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)=7.05722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.13 g/mol  logS: -0.28489  SlogP: -0.3569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954502  Sterimol/B1: 2.12911  Sterimol/B2: 2.42801  Sterimol/B3: 3.2249
  Sterimol/B4: 5.7397  Sterimol/L: 9.76057 
 
 Surface and Volume Properties
  Accessible surface: 316.647  Positive charged surface: 196.192  Negative charged surface: 120.455  Volume: 127
  Hydrophobic surface: 110.074  Hydrophilic surface: 206.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03285986
PUBCHEM-ZINC05494329