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


NCID-ZINC01704500

 MMsINC code: MMs02333284
Type: Neutral
Formula: C5H9N2+
SMILES:   [n+]1(ccn(c1)C)C
InChI:   InChI=1/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1

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)=17.5253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 97.141 g/mol  logS: 0.24727  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476298  Sterimol/B1: 2.51209  Sterimol/B2: 2.51322  Sterimol/B3: 2.86908
  Sterimol/B4: 4.10878  Sterimol/L: 9.15515 
 
 Surface and Volume Properties
  Accessible surface: 283.207  Positive charged surface: 283.207  Negative charged surface: 0  Volume: 111.875
  Hydrophobic surface: 174.623  Hydrophilic surface: 108.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.