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


PUBCHEM-ZINC00592430

 MMsINC code: MMs02711159
Type: Neutral
Formula: C16H16BrClFN3O2
SMILES:   Brc1ccc(nc1)NC(=O)NCCc1c(Cl)c(OCC)ccc1F
InChI:   InChI=1/C16H16BrClFN3O2/c1-2-24-13-5-4-12(19)11(15(13)18)7-8-20-16(23)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,23)

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)=44.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.678 g/mol  logS: -4.80793  SlogP: 4.39947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486775  Sterimol/B1: 2.4106  Sterimol/B2: 3.43157  Sterimol/B3: 4.43944
  Sterimol/B4: 6.70686  Sterimol/L: 20.3628 
 
 Surface and Volume Properties
  Accessible surface: 632.141  Positive charged surface: 333.833  Negative charged surface: 298.308  Volume: 328.125
  Hydrophobic surface: 525.529  Hydrophilic surface: 106.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.