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


PUBCHEM-ZINC05932779

 MMsINC code: MMs03450713
Type: Neutral
Formula: C19H19F2N3O4
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC2NCCOC2C1)C1CC1
InChI:   InChI=1/C19H19F2N3O4/c20-12-5-10-16(24(9-1-2-9)6-11(18(10)25)19(26)27)15(21)17(12)23-7-13-14(8-23)28-4-3-22-13/h5-6,9,13-14,22H,1-4,7-8H2,(H,26,27)/t13-,14-/m1/s1

Download   format file 
Drug Similarity  |  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)=195.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.374 g/mol  logS: -3.32105  SlogP: 1.2754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481987  Sterimol/B1: 3.10144  Sterimol/B2: 3.44083  Sterimol/B3: 3.62303
  Sterimol/B4: 7.44659  Sterimol/L: 16.9681 
 
 Surface and Volume Properties
  Accessible surface: 588.956  Positive charged surface: 409.45  Negative charged surface: 179.506  Volume: 332.125
  Hydrophobic surface: 365.367  Hydrophilic surface: 223.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03450714
PUBCHEM-ZINC05932779