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


ENAMINE-ZINC04920201

 MMsINC code: MMs01564239
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1)/C(=N\Nc1ccc(cc1)C(O)=O)/C
InChI:   InChI=1/C15H13BrN2O2/c1-10(12-3-2-4-13(16)9-12)17-18-14-7-5-11(6-8-14)15(19)20/h2-9,18H,1H3,(H,19,20)/b17-10+

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)=75.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.37286  SlogP: 3.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00306709  Sterimol/B1: 1.9764  Sterimol/B2: 2.16539  Sterimol/B3: 2.51201
  Sterimol/B4: 7.19956  Sterimol/L: 17.6981 
 
 Surface and Volume Properties
  Accessible surface: 533.805  Positive charged surface: 241.96  Negative charged surface: 291.845  Volume: 278
  Hydrophobic surface: 416.889  Hydrophilic surface: 116.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01564240
ENAMINE-ZINC04920201