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


ASINEX-ZINC00089316

 MMsINC code: MMs00073066
Type: Tautomer
Formula: C14H13N5+2
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1-c1cc2[nH+]c[nH]c2cc1
InChI:   InChI=1/C14H11N5/c15-9-2-4-11-13(6-9)19-14(18-11)8-1-3-10-12(5-8)17-7-16-10/h1-7H,15H2,(H,16,17)(H,18,19)/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)=52.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -4.58204  SlogP: 1.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134794  Sterimol/B1: 2.15447  Sterimol/B2: 2.57485  Sterimol/B3: 3.07804
  Sterimol/B4: 5.4047  Sterimol/L: 16.0765 
 
 Surface and Volume Properties
  Accessible surface: 475.788  Positive charged surface: 355.528  Negative charged surface: 120.26  Volume: 240.375
  Hydrophobic surface: 242.13  Hydrophilic surface: 233.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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:


MMs00073064
ASINEX-ZINC00089316