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


ENAMINE-ZINC00254195

 MMsINC code: MMs01227700
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2O)c(OC)cc1
InChI:   InChI=1/C15H13BrN2O3/c1-21-14-7-6-11(16)8-10(14)9-17-18-15(20)12-4-2-3-5-13(12)19/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)=106.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.31697  SlogP: 2.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00398806  Sterimol/B1: 2.1843  Sterimol/B2: 2.37235  Sterimol/B3: 2.3763
  Sterimol/B4: 7.93201  Sterimol/L: 17.0329 
 
 Surface and Volume Properties
  Accessible surface: 555.574  Positive charged surface: 309.643  Negative charged surface: 245.931  Volume: 284.5
  Hydrophobic surface: 450.2  Hydrophilic surface: 105.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.