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


CHEMBLOCK-ZINC03177838

 MMsINC code: MMs00537605
Type: Neutral
Formula: C8H9N3S
SMILES:   S(CC#N)c1nc(cc(n1)C)C
InChI:   InChI=1/C8H9N3S/c1-6-5-7(2)11-8(10-6)12-4-3-9/h5H,4H2,1-2H3

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)=5.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -2.91503  SlogP: 1.70912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320543  Sterimol/B1: 1.969  Sterimol/B2: 2.51212  Sterimol/B3: 2.51337
  Sterimol/B4: 6.76565  Sterimol/L: 12.9228 
 
 Surface and Volume Properties
  Accessible surface: 390.632  Positive charged surface: 227.297  Negative charged surface: 163.336  Volume: 173.125
  Hydrophobic surface: 239.604  Hydrophilic surface: 151.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.