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


PUBCHEM-ZINC06381575

 MMsINC code: MMs03696057
Type: Ionized
Formula: C6H11N2O+
SMILES:   O(CCc1[nH+]c[nH]c1)C
InChI:   InChI=1/C6H10N2O/c1-9-3-2-6-4-7-5-8-6/h4-5H,2-3H2,1H3,(H,7,8)/p+1

Download   format file 
Drug Similarity  |  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)=16.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.167 g/mol  logS: -0.2953  SlogP: 0.01767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857575  Sterimol/B1: 2.12203  Sterimol/B2: 3.27803  Sterimol/B3: 3.51743
  Sterimol/B4: 3.72309  Sterimol/L: 11.3695 
 
 Surface and Volume Properties
  Accessible surface: 334.211  Positive charged surface: 319.539  Negative charged surface: 14.6715  Volume: 134.5
  Hydrophobic surface: 214.009  Hydrophilic surface: 120.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03696056
PUBCHEM-ZINC06381575