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


CHEMBRIDGE-ZINC03859506

 MMsINC code: MMs00754883
Type: Tautomer
Formula: C18H15BrN2O3
SMILES:   Brc1ccc(nc1)N1C(C(C(=O)C)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C18H15BrN2O3/c1-10-3-5-12(6-4-10)16-15(11(2)22)17(23)18(24)21(16)14-8-7-13(19)9-20-14/h3-9,15-16H,1-2H3/t15-,16+/m1/s1

Download   format file 
Drug Similarity  |  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)=76.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.233 g/mol  logS: -4.44169  SlogP: 3.11022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192366  Sterimol/B1: 2.34736  Sterimol/B2: 3.06131  Sterimol/B3: 4.57701
  Sterimol/B4: 9.56983  Sterimol/L: 13.5861 
 
 Surface and Volume Properties
  Accessible surface: 548.604  Positive charged surface: 275.956  Negative charged surface: 272.647  Volume: 316.75
  Hydrophobic surface: 434.618  Hydrophilic surface: 113.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00754882
CHEMBRIDGE-ZINC03859506