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


ASINEX-ZINC00283799

 MMsINC code: MMs00108166
Type: Neutral
Formula: C10H8N4OS
SMILES:   s1c2c(nc1Nc1[nH]c(O)cn1)cccc2
InChI:   InChI=1/C10H8N4OS/c15-8-5-11-9(13-8)14-10-12-6-3-1-2-4-7(6)16-10/h1-5,15H,(H2,11,12,13,14)

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)=34.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.267 g/mol  logS: -3.44732  SlogP: 2.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328104  Sterimol/B1: 2.097  Sterimol/B2: 2.44724  Sterimol/B3: 3.407
  Sterimol/B4: 4.44344  Sterimol/L: 14.7327 
 
 Surface and Volume Properties
  Accessible surface: 424.45  Positive charged surface: 260.449  Negative charged surface: 164.001  Volume: 199.5
  Hydrophobic surface: 267.155  Hydrophilic surface: 157.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.