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


COMGENEX-ZINC06774455

 MMsINC code: MMs01206498
Type: Neutral
Formula: C13H13FN2O2
SMILES:   Fc1ccc(-n2ncc(C(O)=O)c2CCC)cc1
InChI:   InChI=1/C13H13FN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)

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)=51.3133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.257 g/mol  logS: -2.83355  SlogP: 2.66207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120774  Sterimol/B1: 2.01019  Sterimol/B2: 2.49481  Sterimol/B3: 3.98197
  Sterimol/B4: 8.17342  Sterimol/L: 13.6138 
 
 Surface and Volume Properties
  Accessible surface: 451.36  Positive charged surface: 268.914  Negative charged surface: 182.446  Volume: 229.625
  Hydrophobic surface: 322.284  Hydrophilic surface: 129.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01206499
COMGENEX-ZINC06774455