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


ASINEX-ZINC04944085

 MMsINC code: MMs00408672
Type: Neutral
Formula: C11H16N3+
SMILES:   [nH+]1c2cc(N)ccc2n(C)c1CCC
InChI:   InChI=1/C11H15N3/c1-3-4-11-13-9-7-8(12)5-6-10(9)14(11)2/h5-7H,3-4,12H2,1-2H3/p+1

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)=21.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.27 g/mol  logS: -2.10436  SlogP: 1.88627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040348  Sterimol/B1: 2.48506  Sterimol/B2: 3.25601  Sterimol/B3: 3.26536
  Sterimol/B4: 5.08663  Sterimol/L: 13.716 
 
 Surface and Volume Properties
  Accessible surface: 421.992  Positive charged surface: 324.463  Negative charged surface: 97.5293  Volume: 202
  Hydrophobic surface: 272.607  Hydrophilic surface: 149.385
 
 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:  
   

Ions/Tautomers related molecules


MMs00408673
ASINEX-ZINC04944085