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


ASINEX-ZINC05015632

 MMsINC code: MMs00436025
Type: Neutral
Formula: C9H10N4S
SMILES:   S1CC(=NN=C1NN)c1ccccc1
InChI:   InChI=1/C9H10N4S/c10-11-9-13-12-8(6-14-9)7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,13)

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)=91.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -3.44642  SlogP: 0.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152659  Sterimol/B1: 2.71511  Sterimol/B2: 3.00436  Sterimol/B3: 3.56749
  Sterimol/B4: 4.35825  Sterimol/L: 13.8225 
 
 Surface and Volume Properties
  Accessible surface: 402.535  Positive charged surface: 222.252  Negative charged surface: 180.283  Volume: 189.75
  Hydrophobic surface: 218.939  Hydrophilic surface: 183.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.