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


MAYBRIDGE-ZINC04390535

 MMsINC code: MMs02174158
Type: Neutral
Formula: C17H16F3N5O3
SMILES:   FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H16F3N5O3/c18-17(19,20)14-5-2-6-21-15(14)23-7-9-24(10-8-23)16(26)22-12-3-1-4-13(11-12)25(27)28/h1-6,11H,7-10H2,(H,22,26)

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)=133.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.341 g/mol  logS: -4.09269  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706018  Sterimol/B1: 2.49694  Sterimol/B2: 4.16503  Sterimol/B3: 4.55913
  Sterimol/B4: 6.42896  Sterimol/L: 18.4149 
 
 Surface and Volume Properties
  Accessible surface: 589.845  Positive charged surface: 316.642  Negative charged surface: 273.203  Volume: 323.25
  Hydrophobic surface: 379.889  Hydrophilic surface: 209.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.