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


ASINEX-ZINC00232669

 MMsINC code: MMs00095147
Type: Neutral
Formula: C14H13N5OS
SMILES:   s1cccc1\C=N\NC(=O)c1[nH]nc(c1)-c1n(ccc1)C
InChI:   InChI=1/C14H13N5OS/c1-19-6-2-5-13(19)11-8-12(17-16-11)14(20)18-15-9-10-4-3-7-21-10/h2-9H,1H3,(H,16,17)(H,18,20)/b15-9+

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)=68.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.358 g/mol  logS: -2.63499  SlogP: 2.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00206594  Sterimol/B1: 2.10328  Sterimol/B2: 2.19974  Sterimol/B3: 2.4897
  Sterimol/B4: 6.05593  Sterimol/L: 19.1822 
 
 Surface and Volume Properties
  Accessible surface: 551.106  Positive charged surface: 290.948  Negative charged surface: 260.158  Volume: 272.25
  Hydrophobic surface: 383.78  Hydrophilic surface: 167.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.