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


PUBCHEM-ZINC05833545

 MMsINC code: MMs03406766
Type: Neutral
Formula: C17H15BrFN3O3
SMILES:   Brc1ccc(nc1)NC(=O)NC1CC1c1c(O)c(ccc1F)C(=O)C
InChI:   InChI=1/C17H15BrFN3O3/c1-8(23)10-3-4-12(19)15(16(10)24)11-6-13(11)21-17(25)22-14-5-2-9(18)7-20-14/h2-5,7,11,13,24H,6H2,1H3,(H2,20,21,22,25)/t11-,13-/m1/s1

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)=77.8359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.227 g/mol  logS: -3.87154  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543331  Sterimol/B1: 2.34598  Sterimol/B2: 4.149  Sterimol/B3: 4.22518
  Sterimol/B4: 5.70693  Sterimol/L: 19.9296 
 
 Surface and Volume Properties
  Accessible surface: 619.622  Positive charged surface: 327.725  Negative charged surface: 291.897  Volume: 325.125
  Hydrophobic surface: 444.952  Hydrophilic surface: 174.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.