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


MAYBRIDGE-ZINC04336967

 MMsINC code: MMs02169038
Type: Tautomer
Formula: C9H11N7S
SMILES:   s1cccc1-c1n[nH]c(NC(NC(N)=N)=N)c1
InChI:   InChI=1/C9H11N7S/c10-8(11)14-9(12)13-7-4-5(15-16-7)6-2-1-3-17-6/h1-4H,(H7,10,11,12,13,14,15,16)

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)=14.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.302 g/mol  logS: -2.92926  SlogP: 0.96794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00774544  Sterimol/B1: 2.45565  Sterimol/B2: 2.59947  Sterimol/B3: 3.59473
  Sterimol/B4: 5.41706  Sterimol/L: 15.4655 
 
 Surface and Volume Properties
  Accessible surface: 459.137  Positive charged surface: 260.789  Negative charged surface: 198.348  Volume: 214.875
  Hydrophobic surface: 199.045  Hydrophilic surface: 260.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02169037
MAYBRIDGE-ZINC04336967