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


PUBCHEM-ZINC00257398

 MMsINC code: MMs02646723
Type: Neutral
Formula: C13H9BrFN3O
SMILES:   Brc1cc(cnc1)C(=O)N\N=C\c1ccccc1F
InChI:   InChI=1/C13H9BrFN3O/c14-11-5-10(6-16-8-11)13(19)18-17-7-9-3-1-2-4-12(9)15/h1-8H,(H,18,19)/b17-7+

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)=79.4489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.137 g/mol  logS: -3.66538  SlogP: 2.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.5009e-07  Sterimol/B1: 2.16502  Sterimol/B2: 2.16698  Sterimol/B3: 2.96462
  Sterimol/B4: 4.82771  Sterimol/L: 17.2236 
 
 Surface and Volume Properties
  Accessible surface: 505.5  Positive charged surface: 250.489  Negative charged surface: 255.011  Volume: 250.375
  Hydrophobic surface: 416.819  Hydrophilic surface: 88.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.