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


VITASM-ZINC04679346

 MMsINC code: MMs03955745
Type: Neutral
Formula: C20H16FN3O5
SMILES:   Fc1ccc(N2C(=O)C(\C=N\c3ccc(cc3)C(OCC)=O)=C(O)NC2=O)cc1
InChI:   InChI=1/C20H16FN3O5/c1-2-29-19(27)12-3-7-14(8-4-12)22-11-16-17(25)23-20(28)24(18(16)26)15-9-5-13(21)6-10-15/h3-11,25H,2H2,1H3,(H,23,28)/b22-11+

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)=80.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.362 g/mol  logS: -5.0589  SlogP: 3.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316799  Sterimol/B1: 2.47063  Sterimol/B2: 2.99712  Sterimol/B3: 4.43142
  Sterimol/B4: 7.83669  Sterimol/L: 20.3564 
 
 Surface and Volume Properties
  Accessible surface: 658.45  Positive charged surface: 393.122  Negative charged surface: 265.328  Volume: 347.375
  Hydrophobic surface: 456.086  Hydrophilic surface: 202.364
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.