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


APOLLO-ZINC00164197

 MMsINC code: MMs00047486
Type: Neutral
Formula: C8H11N3S
SMILES:   S=C(Nc1cc(ccc1)C)NN
InChI:   InChI=1/C8H11N3S/c1-6-3-2-4-7(5-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)

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)=72.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -3.0231  SlogP: 1.15512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476825  Sterimol/B1: 2.30822  Sterimol/B2: 2.35635  Sterimol/B3: 4.11612
  Sterimol/B4: 6.04367  Sterimol/L: 11.8167 
 
 Surface and Volume Properties
  Accessible surface: 378.288  Positive charged surface: 219.798  Negative charged surface: 158.49  Volume: 174
  Hydrophobic surface: 209.074  Hydrophilic surface: 169.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.