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


PUBCHEM-ZINC05882146

 MMsINC code: MMs03426938
Type: Tautomer
Formula: C19H18FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)/C(/O)=C/C(=O)c1nc([nH]n1)C(C)C
InChI:   InChI=1/C19H18FN3O3/c1-11(2)18-21-19(23-22-18)16(25)10-15(24)17-8-7-14(26-17)9-12-3-5-13(20)6-4-12/h3-8,10-11,24H,9H2,1-2H3,(H,21,22,23)/b15-10-

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)=86.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.369 g/mol  logS: -4.46614  SlogP: 4.03277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387007  Sterimol/B1: 3.04919  Sterimol/B2: 4.23559  Sterimol/B3: 5.24866
  Sterimol/B4: 5.45418  Sterimol/L: 18.7918 
 
 Surface and Volume Properties
  Accessible surface: 637.485  Positive charged surface: 368.451  Negative charged surface: 269.034  Volume: 328.875
  Hydrophobic surface: 459.067  Hydrophilic surface: 178.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   
Parent related molecule:


MMs03426935
PUBCHEM-ZINC05882146