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


ASINEX-ZINC04901836

 MMsINC code: MMs00399229
Type: Tautomer
Formula: C12H13N5S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1C)C
InChI:   InChI=1/C12H13N5S/c1-8-15-16-12(17(8)2)18-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,7H2,1-2H3,(H,13,14)

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)=28.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.337 g/mol  logS: -3.51224  SlogP: 2.91772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053761  Sterimol/B1: 3.10554  Sterimol/B2: 3.70492  Sterimol/B3: 3.90475
  Sterimol/B4: 4.16857  Sterimol/L: 16.4622 
 
 Surface and Volume Properties
  Accessible surface: 494.037  Positive charged surface: 302.251  Negative charged surface: 191.786  Volume: 241
  Hydrophobic surface: 365.072  Hydrophilic surface: 128.965
 
 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:  
   
Parent related molecule:


MMs00399228
ASINEX-ZINC04901836