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


ASINEX-ZINC04511791

 MMsINC code: MMs00346341
Type: Neutral
Formula: C13H7FN4OS
SMILES:   S1c2n(N=C1c1ccccc1F)c(nn2)-c1occc1
InChI:   InChI=1/C13H7FN4OS/c14-9-5-2-1-4-8(9)12-17-18-11(10-6-3-7-19-10)15-16-13(18)20-12/h1-7H

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)=77.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.29 g/mol  logS: -5.96365  SlogP: 2.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00185109  Sterimol/B1: 2.28307  Sterimol/B2: 2.33537  Sterimol/B3: 4.85559
  Sterimol/B4: 4.88552  Sterimol/L: 14.8151 
 
 Surface and Volume Properties
  Accessible surface: 474.492  Positive charged surface: 204.363  Negative charged surface: 270.129  Volume: 237.125
  Hydrophobic surface: 390.279  Hydrophilic surface: 84.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.