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


ASINEX-ZINC02598094

 MMsINC code: MMs00275658
Type: Tautomer
Formula: C7H15N3+2
SMILES:   [nH+]1ccn(c1)CCCC[NH3+]
InChI:   InChI=1/C7H13N3/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5,8H2/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)=18.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.218 g/mol  logS: 0.07077  SlogP: -0.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756918  Sterimol/B1: 2.45901  Sterimol/B2: 3.04532  Sterimol/B3: 3.74861
  Sterimol/B4: 4.1159  Sterimol/L: 12.5726 
 
 Surface and Volume Properties
  Accessible surface: 370.636  Positive charged surface: 360.621  Negative charged surface: 10.0153  Volume: 158.375
  Hydrophobic surface: 184.11  Hydrophilic surface: 186.526
 
 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:


MMs00275657
ASINEX-ZINC02598094