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


CHEMBRIDGE-ZINC02885295

 MMsINC code: MMs00735549
Type: Neutral
Formula: C13H11N3S
SMILES:   s1c2c(nc1C)cc(Nc1ccncc1)cc2
InChI:   InChI=1/C13H11N3S/c1-9-15-12-8-11(2-3-13(12)17-9)16-10-4-6-14-7-5-10/h2-8H,1H3,(H,14,16)

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)=60.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.318 g/mol  logS: -2.42446  SlogP: 3.74332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391504  Sterimol/B1: 2.69349  Sterimol/B2: 3.36021  Sterimol/B3: 3.42711
  Sterimol/B4: 4.16781  Sterimol/L: 15.242 
 
 Surface and Volume Properties
  Accessible surface: 449.399  Positive charged surface: 282.6  Negative charged surface: 166.799  Volume: 226.75
  Hydrophobic surface: 394.148  Hydrophilic surface: 55.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.