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


PUBCHEM-ZINC05724508

 MMsINC code: MMs03359941
Type: Neutral
Formula: C12H12N6O2S
SMILES:   S=C(N\N=C\c1cn(nc1C)-c1ccc([N+](=O)[O-])cc1)N
InChI:   InChI=1/C12H12N6O2S/c1-8-9(6-14-15-12(13)21)7-17(16-8)10-2-4-11(5-3-10)18(19)20/h2-7H,1H3,(H3,13,15,21)/b14-6+

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)=70.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.334 g/mol  logS: -3.82849  SlogP: 1.25602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265873  Sterimol/B1: 2.33237  Sterimol/B2: 2.39889  Sterimol/B3: 2.51227
  Sterimol/B4: 5.90078  Sterimol/L: 18.8094 
 
 Surface and Volume Properties
  Accessible surface: 525.677  Positive charged surface: 235.42  Negative charged surface: 290.257  Volume: 264.875
  Hydrophobic surface: 241.512  Hydrophilic surface: 284.165
 
 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.