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


PUBCHEM-ZINC05700743

 MMsINC code: MMs03353133
Type: Neutral
Formula: C22H17N3O5
SMILES:   O(c1ccccc1C#N)c1ncnc(Oc2ccccc2/C(=C/OC)/C(OC)=O)c1
InChI:   InChI=1/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13-

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)=99.5317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.394 g/mol  logS: -5.51136  SlogP: 4.09318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174166  Sterimol/B1: 2.39874  Sterimol/B2: 2.50428  Sterimol/B3: 7.30896
  Sterimol/B4: 9.21031  Sterimol/L: 16.1019 
 
 Surface and Volume Properties
  Accessible surface: 681.56  Positive charged surface: 453.194  Negative charged surface: 228.366  Volume: 375.375
  Hydrophobic surface: 555.184  Hydrophilic surface: 126.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.