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


CHEMBRIDGE-ZINC04980560

 MMsINC code: MMs00817942
Type: Neutral
Formula: C18H18F3N3O3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2cc([N+](=O)[O-])ccc2O)ccc1
InChI:   InChI=1/C18H18F3N3O3/c19-18(20,21)14-2-1-3-15(11-14)23-8-6-22(7-9-23)12-13-10-16(24(26)27)4-5-17(13)25/h1-5,10-11,25H,6-9,12H2

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)=167.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.354 g/mol  logS: -4.61175  SlogP: 4.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831981  Sterimol/B1: 3.22589  Sterimol/B2: 3.31969  Sterimol/B3: 4.652
  Sterimol/B4: 6.3261  Sterimol/L: 16.4405 
 
 Surface and Volume Properties
  Accessible surface: 588.652  Positive charged surface: 295.523  Negative charged surface: 293.129  Volume: 319.875
  Hydrophobic surface: 346.582  Hydrophilic surface: 242.07
 
 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


MMs00817943
CHEMBRIDGE-ZINC04980560