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


IFLAB-ZINC04387430

 MMsINC code: MMs02050871
Type: Neutral
Formula: C14H10BrFN2O3
SMILES:   Brc1cc(F)c(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C14H10BrFN2O3/c15-10-5-6-12(11(16)8-10)17-14(19)7-9-3-1-2-4-13(9)18(20)21/h1-6,8H,7H2,(H,17,19)

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)=90.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.147 g/mol  logS: -5.59194  SlogP: 3.67757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100465  Sterimol/B1: 2.57213  Sterimol/B2: 2.98876  Sterimol/B3: 4.33753
  Sterimol/B4: 6.00344  Sterimol/L: 15.438 
 
 Surface and Volume Properties
  Accessible surface: 510.992  Positive charged surface: 198.539  Negative charged surface: 312.453  Volume: 266.5
  Hydrophobic surface: 417.307  Hydrophilic surface: 93.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.