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


ASINEX-ZINC00236881

 MMsINC code: MMs00096019
Type: Neutral
Formula: C15H17N4+
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C15H16N4/c1-19(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)18-15/h3-9H,16H2,1-2H3,(H,17,18)/p+1

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)=57.1247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.329 g/mol  logS: -4.11414  SlogP: 2.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131669  Sterimol/B1: 2.33103  Sterimol/B2: 2.50653  Sterimol/B3: 3.14566
  Sterimol/B4: 5.49747  Sterimol/L: 16.9743 
 
 Surface and Volume Properties
  Accessible surface: 501.803  Positive charged surface: 380.633  Negative charged surface: 121.17  Volume: 259.875
  Hydrophobic surface: 377.486  Hydrophilic surface: 124.317
 
 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


MMs00096020
ASINEX-ZINC00236881