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


ASINEX-ZINC01329090

MMsINC code: MMs00236527

Type: Neutral
Formula: C18H15N4S+
SMILES:   S(Cc1cccnc1)c1ncccc1-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C18H14N4S/c1-2-8-16-15(7-1)21-17(22-16)14-6-4-10-20-18(14)23-12-13-5-3-9-19-11-13/h1-11H,12H2,(H,21,22)/p+1

Download   format file 
Drug Similarity  |  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)=50.1827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -5.05013  SlogP: 3.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542801  Sterimol/B1: 3.25698  Sterimol/B2: 3.30653  Sterimol/B3: 3.76236
  Sterimol/B4: 9.24555  Sterimol/L: 15.4582 
 
 Surface and Volume Properties
  Accessible surface: 579.342  Positive charged surface: 390.911  Negative charged surface: 188.431  Volume: 305.375
  Hydrophobic surface: 472.487  Hydrophilic surface: 106.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00236528
ASINEX-ZINC01329090