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


SIAL-ZINC05349496

 MMsINC code: MMs03929903
Type: Neutral
Formula: C6H6N4S
SMILES:   Sc1ncnc2[nH]c(nc12)C
InChI:   InChI=1/C6H6N4S/c1-3-9-4-5(10-3)7-2-8-6(4)11/h2H,1H3,(H2,7,8,9,10,11)

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)=28.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -2.79347  SlogP: 0.95002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296437  Sterimol/B1: 2.50824  Sterimol/B2: 2.6571  Sterimol/B3: 3.96966
  Sterimol/B4: 4.45308  Sterimol/L: 10.0363 
 
 Surface and Volume Properties
  Accessible surface: 336.532  Positive charged surface: 214.793  Negative charged surface: 121.739  Volume: 142.25
  Hydrophobic surface: 167.503  Hydrophilic surface: 169.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.