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


PUBCHEM-ZINC04202662

 MMsINC code: MMs03098960
Type: Neutral
Formula: C8H17N3
SMILES:   NC(=N)CCN1CCCCC1
InChI:   InChI=1/C8H17N3/c9-8(10)4-7-11-5-2-1-3-6-11/h1-7H2,(H3,9,10)

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)=5.31397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: -0.60382  SlogP: 0.79837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804565  Sterimol/B1: 2.87499  Sterimol/B2: 3.32966  Sterimol/B3: 3.44581
  Sterimol/B4: 4.06806  Sterimol/L: 12.2633 
 
 Surface and Volume Properties
  Accessible surface: 372.634  Positive charged surface: 303.701  Negative charged surface: 68.9328  Volume: 170.25
  Hydrophobic surface: 251.579  Hydrophilic surface: 121.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03098961
PUBCHEM-ZINC04202662