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


PUBCHEM-ZINC00126302

 MMsINC code: MMs02634334
Type: Tautomer
Formula: C15H13BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C/c2cc(O)ccc2)c(OC)cc1
InChI:   InChI=1/C15H13BrN2O3/c1-21-14-6-5-11(16)8-13(14)15(20)18-17-9-10-3-2-4-12(19)7-10/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)=129.908 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: 0.0250303  Sterimol/B1: 2.54411  Sterimol/B2: 3.3026  Sterimol/B3: 3.59063
  Sterimol/B4: 7.46275  Sterimol/L: 15.4712 
 
 Surface and Volume Properties
  Accessible surface: 530.151  Positive charged surface: 289.841  Negative charged surface: 240.31  Volume: 282.5
  Hydrophobic surface: 397.721  Hydrophilic surface: 132.43
 
 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:  
   
Parent related molecule:


MMs02634333
PUBCHEM-ZINC00126302