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


CHEMBRIDGE-ZINC04168853

 MMsINC code: MMs00764325
Type: Neutral
Formula: C19H19F3N3+
SMILES:   Fc1c(N2CC[NH+](CC2)C)c(F)c2nc3c(cccc3)c(c2c1F)C
InChI:   InChI=1/C19H18F3N3/c1-11-12-5-3-4-6-13(12)23-18-14(11)15(20)16(21)19(17(18)22)25-9-7-24(2)8-10-25/h3-6H,7-10H2,1-2H3/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)=133.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.376 g/mol  logS: -5.12871  SlogP: 2.44842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368106  Sterimol/B1: 2.44474  Sterimol/B2: 3.21951  Sterimol/B3: 3.7406
  Sterimol/B4: 7.49721  Sterimol/L: 16.9425 
 
 Surface and Volume Properties
  Accessible surface: 552.715  Positive charged surface: 383.482  Negative charged surface: 158.393  Volume: 316.125
  Hydrophobic surface: 474.286  Hydrophilic surface: 78.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00764326
CHEMBRIDGE-ZINC04168853