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


NCID-ZINC01767257

 MMsINC code: MMs02370121
Type: Tautomer
Formula: C7H20N3+3
SMILES:   [NH2+]1CC[NH2+]CC1CCC[NH3+]
InChI:   InChI=1/C7H17N3/c8-3-1-2-7-6-9-4-5-10-7/h7,9-10H,1-6,8H2/p+3/t7-/m1/s1

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)=84.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.258 g/mol  logS: 0.70501  SlogP: -3.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749161  Sterimol/B1: 2.61863  Sterimol/B2: 3.08505  Sterimol/B3: 3.47479
  Sterimol/B4: 4.24234  Sterimol/L: 12.5178 
 
 Surface and Volume Properties
  Accessible surface: 376.902  Positive charged surface: 370.117  Negative charged surface: 6.78484  Volume: 171
  Hydrophobic surface: 209.4  Hydrophilic surface: 167.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs02370120
NCID-ZINC01767257