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


NCID-ZINC01574151

 MMsINC code: MMs02233406
Type: Neutral
Formula: C5H8N2O2
SMILES:   On1cc[n+]([O-])c1CC
InChI:   InChI=1/C5H8N2O2/c1-2-5-6(8)3-4-7(5)9/h3-4,8H,2H2,1H3

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)=8.18195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.131 g/mol  logS: -0.13091  SlogP: -0.07883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141886  Sterimol/B1: 2.18882  Sterimol/B2: 3.4553  Sterimol/B3: 4.17161
  Sterimol/B4: 4.22128  Sterimol/L: 9.28833 
 
 Surface and Volume Properties
  Accessible surface: 301.495  Positive charged surface: 167.201  Negative charged surface: 134.294  Volume: 118
  Hydrophobic surface: 135.511  Hydrophilic surface: 165.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.