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


IBS-ZINC05350534

 MMsINC code: MMs01943644
Type: Neutral
Formula: C22H16N6O2
SMILES:   o1cccc1C(=O)Nc1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1
InChI:   InChI=1/C22H16N6O2/c29-22(19-7-4-12-30-19)27-16-10-8-15(9-11-16)26-20-18-13-25-28(21(18)24-14-23-20)17-5-2-1-3-6-17/h1-14H,(H,27,29)(H,23,24,26)

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)=120.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.41 g/mol  logS: -6.70597  SlogP: 4.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112366  Sterimol/B1: 2.84539  Sterimol/B2: 2.97947  Sterimol/B3: 3.27687
  Sterimol/B4: 5.59025  Sterimol/L: 23.2765 
 
 Surface and Volume Properties
  Accessible surface: 665.789  Positive charged surface: 389.225  Negative charged surface: 271.602  Volume: 366
  Hydrophobic surface: 540.492  Hydrophilic surface: 125.297
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.