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


NCID-ZINC05389767

 MMsINC code: MMs02458003
Type: Neutral
Formula: C13H16N4OS
SMILES:   s1c(C)c([n+]([O-])c1N=Nc1ccc(N(C)C)cc1)C
InChI:   InChI=1/C13H16N4OS/c1-9-10(2)19-13(17(9)18)15-14-11-5-7-12(8-6-11)16(3)4/h5-8H,1-4H3/b15-14+

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)=97.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.364 g/mol  logS: -3.63653  SlogP: 3.47974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829546  Sterimol/B1: 2.51759  Sterimol/B2: 2.58103  Sterimol/B3: 2.61925
  Sterimol/B4: 5.61818  Sterimol/L: 16.8395 
 
 Surface and Volume Properties
  Accessible surface: 527.964  Positive charged surface: 309.134  Negative charged surface: 218.83  Volume: 264.375
  Hydrophobic surface: 487.117  Hydrophilic surface: 40.847
 
 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.