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


PUBCHEM-ZINC05775893

 MMsINC code: MMs03382741
Type: Neutral
Formula: C16H12N4S
SMILES:   s1cc(nc1-c1ccccc1)Cn1nnc2c1cccc2
InChI:   InChI=1/C16H12N4S/c1-2-6-12(7-3-1)16-17-13(11-21-16)10-20-15-9-5-4-8-14(15)18-19-20/h1-9,11H,10H2

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)=66.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.366 g/mol  logS: -4.52678  SlogP: 3.8695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854561  Sterimol/B1: 3.2126  Sterimol/B2: 3.57599  Sterimol/B3: 3.58539
  Sterimol/B4: 7.81626  Sterimol/L: 13.2767 
 
 Surface and Volume Properties
  Accessible surface: 513.635  Positive charged surface: 244.204  Negative charged surface: 269.431  Volume: 274.375
  Hydrophobic surface: 430.037  Hydrophilic surface: 83.598
 
 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.