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


IBS-ZINC05206989

 MMsINC code: MMs01930272
Type: Neutral
Formula: C20H17N6+
SMILES:   [nH+]1c2c([nH]c1-c1c3nc4c(nc3n(CC=C)c1N)cccc4)cccc2
InChI:   InChI=1/C20H16N6/c1-2-11-26-18(21)16(19-23-13-8-4-5-9-14(13)24-19)17-20(26)25-15-10-6-3-7-12(15)22-17/h2-10H,1,11,21H2,(H,23,24)/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)=67.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.398 g/mol  logS: -6.15575  SlogP: 3.5815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324532  Sterimol/B1: 2.16629  Sterimol/B2: 2.42703  Sterimol/B3: 4.16459
  Sterimol/B4: 10.2219  Sterimol/L: 15.3141 
 
 Surface and Volume Properties
  Accessible surface: 590.985  Positive charged surface: 367.153  Negative charged surface: 223.832  Volume: 329.875
  Hydrophobic surface: 412.156  Hydrophilic surface: 178.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01930273
IBS-ZINC05206989