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


NCID-ZINC01607198

 MMsINC code: MMs02259030
Type: Neutral
Formula: C6H8N2O3
SMILES:   O=C1NC(=O)NC=C1CCO
InChI:   InChI=1/C6H8N2O3/c9-2-1-4-3-7-6(11)8-5(4)10/h3,9H,1-2H2,(H2,7,8,10,11)

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)=-14.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: -0.10202  SlogP: -0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908513  Sterimol/B1: 2.44017  Sterimol/B2: 2.74  Sterimol/B3: 2.85378
  Sterimol/B4: 5.17554  Sterimol/L: 11.1655 
 
 Surface and Volume Properties
  Accessible surface: 316.474  Positive charged surface: 201.078  Negative charged surface: 115.395  Volume: 133.75
  Hydrophobic surface: 114.965  Hydrophilic surface: 201.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.