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


PUBCHEM-ZINC05940856

 MMsINC code: MMs03454112
Type: Neutral
Formula: C12H12N6OS
SMILES:   S(Cc1cc(N)cc2c1NC(=NC2=O)N)c1[nH]ccn1
InChI:   InChI=1/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)

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)=18.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.335 g/mol  logS: -3.8548  SlogP: 1.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488702  Sterimol/B1: 3.1175  Sterimol/B2: 3.64118  Sterimol/B3: 5.23644
  Sterimol/B4: 6.35384  Sterimol/L: 14.639 
 
 Surface and Volume Properties
  Accessible surface: 497.535  Positive charged surface: 328.37  Negative charged surface: 169.165  Volume: 249.625
  Hydrophobic surface: 173.488  Hydrophilic surface: 324.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.