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


PUBCHEM-ZINC06883098

 MMsINC code: MMs03887098
Type: Neutral
Formula: C9H11N3OS
SMILES:   s1cc(nc1/C(=N\O)/C#N)C(C)(C)C
InChI:   InChI=1/C9H11N3OS/c1-9(2,3)7-5-14-8(11-7)6(4-10)12-13/h5,13H,1-3H3/b12-6+

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)=62.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.273 g/mol  logS: -1.50253  SlogP: 2.14248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996599  Sterimol/B1: 2.21136  Sterimol/B2: 4.44632  Sterimol/B3: 4.5434
  Sterimol/B4: 4.89177  Sterimol/L: 12.6733 
 
 Surface and Volume Properties
  Accessible surface: 415.168  Positive charged surface: 218.875  Negative charged surface: 196.293  Volume: 196.5
  Hydrophobic surface: 200.576  Hydrophilic surface: 214.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.