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


VITASM-ZINC04702550

 MMsINC code: MMs03958403
Type: Neutral
Formula: C25H20N4O2
SMILES:   Oc1ccc(N=Nc2c3c(ccc2)cccc3)cc1\C=N\NC(=O)Cc1ccccc1
InChI:   InChI=1/C25H20N4O2/c30-24-14-13-21(27-28-23-12-6-10-19-9-4-5-11-22(19)23)16-20(24)17-26-29-25(31)15-18-7-2-1-3-8-18/h1-14,16-17,30H,15H2,(H,29,31)/b26-17+,28-27-

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)=209.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -7.00835  SlogP: 5.65357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606727  Sterimol/B1: 3.77662  Sterimol/B2: 4.34568  Sterimol/B3: 5.87566
  Sterimol/B4: 6.87923  Sterimol/L: 18.7335 
 
 Surface and Volume Properties
  Accessible surface: 687.871  Positive charged surface: 388.712  Negative charged surface: 292.918  Volume: 392.125
  Hydrophobic surface: 588.494  Hydrophilic surface: 99.377
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.