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


PUBCHEM-ZINC05521803

 MMsINC code: MMs03296214
Type: Neutral
Formula: C7H12N2
SMILES:   n1(cccc1)CCCN
InChI:   InChI=1/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3-4,7-8H2

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)=2.15317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: 0.38476  SlogP: 1.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09627  Sterimol/B1: 2.44428  Sterimol/B2: 3.01142  Sterimol/B3: 3.528
  Sterimol/B4: 4.18388  Sterimol/L: 11.2705 
 
 Surface and Volume Properties
  Accessible surface: 337.249  Positive charged surface: 238.989  Negative charged surface: 98.2601  Volume: 141.5
  Hydrophobic surface: 238.539  Hydrophilic surface: 98.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03296215
PUBCHEM-ZINC05521803