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


IFLAB-ZINC04355195

 MMsINC code: MMs02046166
Type: Neutral
Formula: C17H14N6OS
SMILES:   s1cccc1C(=O)NNc1ncnc2n(ncc12)-c1ccc(cc1)C
InChI:   InChI=1/C17H14N6OS/c1-11-4-6-12(7-5-11)23-16-13(9-20-23)15(18-10-19-16)21-22-17(24)14-3-2-8-25-14/h2-10H,1H3,(H,22,24)(H,18,19,21)

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)=96.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.406 g/mol  logS: -5.31196  SlogP: 2.94232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00711671  Sterimol/B1: 2.5523  Sterimol/B2: 2.75748  Sterimol/B3: 3.89016
  Sterimol/B4: 4.97653  Sterimol/L: 20.5788 
 
 Surface and Volume Properties
  Accessible surface: 604.048  Positive charged surface: 330.697  Negative charged surface: 267.099  Volume: 313.625
  Hydrophobic surface: 470.386  Hydrophilic surface: 133.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.