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


CHEMDIV-ZINC06823850

 MMsINC code: MMs01044768
Type: Neutral
Formula: C9H6N5S-
SMILES:   s1c2c(nc1Cc1nnn[n-]1)cccc2
InChI:   InChI=1/C9H6N5S/c1-2-4-7-6(3-1)10-9(15-7)5-8-11-13-14-12-8/h1-4H,5H2/q-1

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)=21.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.248 g/mol  logS: -1.51153  SlogP: 1.02927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790808  Sterimol/B1: 3.23971  Sterimol/B2: 3.47382  Sterimol/B3: 3.83559
  Sterimol/B4: 4.68446  Sterimol/L: 12.6476 
 
 Surface and Volume Properties
  Accessible surface: 396.176  Positive charged surface: 155.245  Negative charged surface: 240.931  Volume: 184.125
  Hydrophobic surface: 250.972  Hydrophilic surface: 145.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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


MMs01044769
CHEMDIV-ZINC06823850