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


COMGENEX-ZINC06773775

 MMsINC code: MMs01205733
Type: Neutral
Formula: C13H13FN2O2
SMILES:   Fc1cc(-n2ncc(C(O)=O)c2CCC)ccc1
InChI:   InChI=1/C13H13FN2O2/c1-2-4-12-11(13(17)18)8-15-16(12)10-6-3-5-9(14)7-10/h3,5-8H,2,4H2,1H3,(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)=49.7632 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: 0.125525  Sterimol/B1: 2.00413  Sterimol/B2: 2.47374  Sterimol/B3: 4.18187
  Sterimol/B4: 8.1688  Sterimol/L: 13.3453 
 
 Surface and Volume Properties
  Accessible surface: 452.486  Positive charged surface: 265.329  Negative charged surface: 187.157  Volume: 229.25
  Hydrophobic surface: 323.384  Hydrophilic surface: 129.102
 
 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


MMs01205734
COMGENEX-ZINC06773775