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


NCID-ZINC01586863

 MMsINC code: MMs02242822
Type: Neutral
Formula: C6H14N2O2
SMILES:   [O-][N+]1(CC[N+]([O-])(CC1)C)C
InChI:   InChI=1/C6H14N2O2/c1-7(9)3-5-8(2,10)6-4-7/h3-6H2,1-2H3/t7-,8-

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)=26.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.20174  SlogP: -0.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177907  Sterimol/B1: 3.57455  Sterimol/B2: 3.57472  Sterimol/B3: 3.58357
  Sterimol/B4: 3.64538  Sterimol/L: 9.55849 
 
 Surface and Volume Properties
  Accessible surface: 319.406  Positive charged surface: 268.487  Negative charged surface: 50.9187  Volume: 146.875
  Hydrophobic surface: 268.487  Hydrophilic surface: 50.919
 
 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.