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


NCID-ZINC01856945

 MMsINC code: MMs02372299
Type: Neutral
Formula: C24H18N6O3
SMILES:   o1nc(nc1-c1ccccc1)NC(=O)c1ccccc1CNc1nc(on1)-c1ccccc1
InChI:   InChI=1/C24H18N6O3/c31-20(26-24-28-22(33-30-24)17-11-5-2-6-12-17)19-14-8-7-13-18(19)15-25-23-27-21(32-29-23)16-9-3-1-4-10-16/h1-14H,15H2,(H,25,29)(H,26,30,31)

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)=103.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.447 g/mol  logS: -10.0568  SlogP: 4.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047945  Sterimol/B1: 2.35459  Sterimol/B2: 3.47371  Sterimol/B3: 4.43266
  Sterimol/B4: 12.7792  Sterimol/L: 18.63 
 
 Surface and Volume Properties
  Accessible surface: 749.87  Positive charged surface: 398.127  Negative charged surface: 351.743  Volume: 397.75
  Hydrophobic surface: 583.352  Hydrophilic surface: 166.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.