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


ASINEX-ZINC04094795

 MMsINC code: MMs00303196
Type: Neutral
Formula: C15H13N6S+
SMILES:   s1cc(nc1Nc1ncccn1)-c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C15H12N6S/c1-10-13(21-8-3-2-5-12(21)18-10)11-9-22-15(19-11)20-14-16-6-4-7-17-14/h2-9H,1H3,(H,16,17,19,20)/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)=14.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.377 g/mol  logS: -3.86499  SlogP: 2.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331113  Sterimol/B1: 2.28073  Sterimol/B2: 3.03029  Sterimol/B3: 3.50292
  Sterimol/B4: 7.91591  Sterimol/L: 17.1128 
 
 Surface and Volume Properties
  Accessible surface: 544.167  Positive charged surface: 366.411  Negative charged surface: 177.756  Volume: 282.25
  Hydrophobic surface: 416.731  Hydrophilic surface: 127.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00303197
ASINEX-ZINC04094795