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


CHEMDIV-ZINC00426334

 MMsINC code: MMs00851519
Type: Neutral
Formula: C14H13BrN2O3
SMILES:   Brc1cc(NC(=O)c2noc3c2CCCC3)c(O)cc1
InChI:   InChI=1/C14H13BrN2O3/c15-8-5-6-11(18)10(7-8)16-14(19)13-9-3-1-2-4-12(9)20-17-13/h5-7,18H,1-4H2,(H,16,19)

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)=72.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.173 g/mol  logS: -3.97139  SlogP: 3.27374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311728  Sterimol/B1: 2.876  Sterimol/B2: 2.96725  Sterimol/B3: 4.8086
  Sterimol/B4: 5.02881  Sterimol/L: 15.1172 
 
 Surface and Volume Properties
  Accessible surface: 519.402  Positive charged surface: 282.038  Negative charged surface: 237.365  Volume: 264.75
  Hydrophobic surface: 406.47  Hydrophilic surface: 112.932
 
 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: no related molecules available.