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


CHEMDIV-ZINC05387461

 MMsINC code: MMs00996007
Type: Tautomer
Formula: C26H20N6
SMILES:   [nH]1c2c(nc1-c1cc(N)ccc1)cc(cc2)-c1cc2nc([nH]c2cc1)-c1cc(N)c
cc1
InChI:   InChI=1/C26H20N6/c27-19-5-1-3-17(11-19)25-29-21-9-7-15(13-23(21)31-25)16-8-10-22-24(14-16)32-26(30-22)18-4-2-6-20(28)12-18/h1-14H,27-28H2,(H,29,31)(H,30,32)

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)=106.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.488 g/mol  logS: -9.46374  SlogP: 5.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.4682e-07  Sterimol/B1: 2.09815  Sterimol/B2: 2.10315  Sterimol/B3: 3.50218
  Sterimol/B4: 6.16101  Sterimol/L: 23.9668 
 
 Surface and Volume Properties
  Accessible surface: 709.08  Positive charged surface: 404.821  Negative charged surface: 293.075  Volume: 400.25
  Hydrophobic surface: 519.033  Hydrophilic surface: 190.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00996006
CHEMDIV-ZINC05387461