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


PUBCHEM-ZINC03581452

 MMsINC code: MMs03017056
Type: Ionized
Formula: C5H13N2+
SMILES:   [NH3+]CCCCC=N
InChI:   InChI=1/C5H12N2/c6-4-2-1-3-5-7/h4,6H,1-3,5,7H2/p+1/b6-4-

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)=6.07439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.173 g/mol  logS: 0.22372  SlogP: 0.04817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981939  Sterimol/B1: 2.54755  Sterimol/B2: 2.80653  Sterimol/B3: 3.06401
  Sterimol/B4: 3.27819  Sterimol/L: 11.1059 
 
 Surface and Volume Properties
  Accessible surface: 313.121  Positive charged surface: 266.74  Negative charged surface: 46.3801  Volume: 120.875
  Hydrophobic surface: 157.492  Hydrophilic surface: 155.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03017053
PUBCHEM-ZINC03581452