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


CHEMDIV-ZINC04143493

 MMsINC code: MMs00929171
Type: Neutral
Formula: C15H10BrNO2
SMILES:   Brc1c2c3c(cc1)C(=O)N(CC=C)C(=O)c3ccc2
InChI:   InChI=1/C15H10BrNO2/c1-2-8-17-14(18)10-5-3-4-9-12(16)7-6-11(13(9)10)15(17)19/h2-7H,1,8H2

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)=49.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.154 g/mol  logS: -5.39923  SlogP: 3.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477186  Sterimol/B1: 2.43874  Sterimol/B2: 3.65016  Sterimol/B3: 4.54124
  Sterimol/B4: 5.32083  Sterimol/L: 13.9752 
 
 Surface and Volume Properties
  Accessible surface: 463.017  Positive charged surface: 201.981  Negative charged surface: 251.099  Volume: 253.5
  Hydrophobic surface: 348.15  Hydrophilic surface: 114.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.