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


CHEMBRIDGE-ZINC00081243

 MMsINC code: MMs00586637
Type: Neutral
Formula: C11H7N5S
SMILES:   s1c2c(nc1-n1ncc(C#N)c1N)cccc2
InChI:   InChI=1/C11H7N5S/c12-5-7-6-14-16(10(7)13)11-15-8-3-1-2-4-9(8)17-11/h1-4,6H,13H2

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)=81.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.278 g/mol  logS: -3.20871  SlogP: 1.93588  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.93212e-07  Sterimol/B1: 2.18367  Sterimol/B2: 2.18633  Sterimol/B3: 3.25738
  Sterimol/B4: 4.69891  Sterimol/L: 15.0326 
 
 Surface and Volume Properties
  Accessible surface: 433.008  Positive charged surface: 225.003  Negative charged surface: 208.005  Volume: 212.125
  Hydrophobic surface: 265.773  Hydrophilic surface: 167.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.