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


ASINEX-ZINC06667698

 MMsINC code: MMs00441927
Type: Tautomer
Formula: C6H13N3+2
SMILES:   [nH+]1ccn(c1)CC[NH2+]C
InChI:   InChI=1/C6H11N3/c1-7-2-4-9-5-3-8-6-9/h3,5-7H,2,4H2,1H3/p+2

Download   format file 
Drug Similarity  |  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)=43.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.191 g/mol  logS: 0.39873  SlogP: -1.2382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923549  Sterimol/B1: 2.26942  Sterimol/B2: 3.42151  Sterimol/B3: 3.7392
  Sterimol/B4: 3.82037  Sterimol/L: 11.6394 
 
 Surface and Volume Properties
  Accessible surface: 344.908  Positive charged surface: 342.121  Negative charged surface: 2.78701  Volume: 145.25
  Hydrophobic surface: 170.711  Hydrophilic surface: 174.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00441926
ASINEX-ZINC06667698