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


ASINEX-ZINC02489310

 MMsINC code: MMs00273180
Type: Neutral
Formula: C13H13N5S
SMILES:   s1cccc1CNc1nc(n(n1)-c1ccccc1)N
InChI:   InChI=1/C13H13N5S/c14-12-16-13(15-9-11-7-4-8-19-11)17-18(12)10-5-2-1-3-6-10/h1-8H,9H2,(H3,14,15,16,17)

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)=43.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -3.99664  SlogP: 2.7895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312204  Sterimol/B1: 3.32605  Sterimol/B2: 3.46982  Sterimol/B3: 3.70922
  Sterimol/B4: 5.86138  Sterimol/L: 16.9438 
 
 Surface and Volume Properties
  Accessible surface: 509.928  Positive charged surface: 278.054  Negative charged surface: 231.875  Volume: 253.625
  Hydrophobic surface: 384.453  Hydrophilic surface: 125.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.