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


ACROSORGANICS-ZINC01529642

 MMsINC code: MMs00008881
Type: Neutral
Formula: C6H17N3
SMILES:   N(CCCN)CCCN
InChI:   InChI=1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

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)=-10.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: 0.85626  SlogP: -0.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380986  Sterimol/B1: 2.20417  Sterimol/B2: 2.56157  Sterimol/B3: 2.56936
  Sterimol/B4: 3.11042  Sterimol/L: 14.0964 
 
 Surface and Volume Properties
  Accessible surface: 378.32  Positive charged surface: 334.922  Negative charged surface: 43.3981  Volume: 156.5
  Hydrophobic surface: 225.468  Hydrophilic surface: 152.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00008882
ACROSORGANICS-ZINC01529642