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


ASINEX-ZINC03045022

 MMsINC code: MMs00284232
Type: Neutral
Formula: C17H13N5OS
SMILES:   Sc1nnc(n1\N=C/1\c2c(N(C)C\1=O)cccc2)-c1ccccc1
InChI:   InChI=1/C17H13N5OS/c1-21-13-10-6-5-9-12(13)14(16(21)23)20-22-15(18-19-17(22)24)11-7-3-2-4-8-11/h2-10H,1H3,(H,19,24)/b20-14+

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)=129.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.391 g/mol  logS: -6.73365  SlogP: 2.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258686  Sterimol/B1: 2.83761  Sterimol/B2: 3.72992  Sterimol/B3: 5.72771
  Sterimol/B4: 7.97766  Sterimol/L: 13.1986 
 
 Surface and Volume Properties
  Accessible surface: 537.867  Positive charged surface: 266.58  Negative charged surface: 271.287  Volume: 302.25
  Hydrophobic surface: 380.497  Hydrophilic surface: 157.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.