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


IBS-ZINC00532250

 MMsINC code: MMs01748183
Type: Neutral
Formula: C20H16N4O
SMILES:   O=C(Nc1ccccc1)C=1C=Nc2n(ncc2-c2ccccc2)C=1C
InChI:   InChI=1/C20H16N4O/c1-14-17(20(25)23-16-10-6-3-7-11-16)12-21-19-18(13-22-24(14)19)15-8-4-2-5-9-15/h2-13H,1H3,(H,23,25)

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)=104.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -5.343  SlogP: 4.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407796  Sterimol/B1: 2.31935  Sterimol/B2: 2.50725  Sterimol/B3: 4.41763
  Sterimol/B4: 6.50963  Sterimol/L: 18.8502 
 
 Surface and Volume Properties
  Accessible surface: 587.261  Positive charged surface: 346.568  Negative charged surface: 240.693  Volume: 319
  Hydrophobic surface: 507.405  Hydrophilic surface: 79.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.