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


PUBCHEM-ZINC00213415

 MMsINC code: MMs02640324
Type: Neutral
Formula: C17H14BrNO
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\c2ccc(cc2)CC)cc1
InChI:   InChI=1/C17H14BrNO/c1-2-11-3-5-12(6-4-11)9-15-14-10-13(18)7-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)/b15-9-

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)=74.1304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.209 g/mol  logS: -6.07221  SlogP: 4.50417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304151  Sterimol/B1: 2.44052  Sterimol/B2: 3.36564  Sterimol/B3: 3.7707
  Sterimol/B4: 5.4453  Sterimol/L: 16.6163 
 
 Surface and Volume Properties
  Accessible surface: 530.484  Positive charged surface: 267.819  Negative charged surface: 262.665  Volume: 281.125
  Hydrophobic surface: 445.883  Hydrophilic surface: 84.601
 
 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.