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


CHEMBRIDGE-ZINC00282910

 MMsINC code: MMs00600976
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1ccccc1C
InChI:   InChI=1/C15H13BrN2O2/c1-10-4-2-3-5-12(10)15(20)18-17-9-11-6-7-14(19)13(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+

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)=94.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.74051  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00398418  Sterimol/B1: 2.09571  Sterimol/B2: 2.5154  Sterimol/B3: 2.96828
  Sterimol/B4: 6.72824  Sterimol/L: 16.9581 
 
 Surface and Volume Properties
  Accessible surface: 537.464  Positive charged surface: 268.417  Negative charged surface: 269.047  Volume: 276.25
  Hydrophobic surface: 430.46  Hydrophilic surface: 107.004
 
 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


MMs00600977
CHEMBRIDGE-ZINC00282910