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


COMGENEX-ZINC06773879

 MMsINC code: MMs01205851
Type: Ionized
Formula: C16H18FN2O2-
SMILES:   Fc1ccc(-n2nc(C(C)C)c(C(=O)[O-])c2C(C)C)cc1
InChI:   InChI=1/C16H19FN2O2/c1-9(2)14-13(16(20)21)15(10(3)4)19(18-14)12-7-5-11(17)6-8-12/h5-10H,1-4H3,(H,20,21)/p-1

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)=57.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.33 g/mol  logS: -3.49748  SlogP: 2.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142917  Sterimol/B1: 2.67548  Sterimol/B2: 4.383  Sterimol/B3: 4.80647
  Sterimol/B4: 6.46933  Sterimol/L: 12.9481 
 
 Surface and Volume Properties
  Accessible surface: 514.07  Positive charged surface: 284.813  Negative charged surface: 229.257  Volume: 280
  Hydrophobic surface: 379.344  Hydrophilic surface: 134.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs01205850
COMGENEX-ZINC06773879