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


NCID-ZINC05218099

 MMsINC code: MMs02450325
Type: Neutral
Formula: C4H6N2O2
SMILES:   O1CCN(N=C)C1=O
InChI:   InChI=1/C4H6N2O2/c1-5-6-2-3-8-4(6)7/h1-3H2

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)=34.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: 0.17678  SlogP: 0.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718223  Sterimol/B1: 2.40419  Sterimol/B2: 2.42169  Sterimol/B3: 2.66215
  Sterimol/B4: 4.58723  Sterimol/L: 8.86743 
 
 Surface and Volume Properties
  Accessible surface: 271.305  Positive charged surface: 202.738  Negative charged surface: 68.5667  Volume: 102.125
  Hydrophobic surface: 132.815  Hydrophilic surface: 138.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.