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


PUBCHEM-ZINC05420584

 MMsINC code: MMs03263902
Type: Neutral
Formula: C14H9BrN2O4
SMILES:   Brc1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(O)ccc1N
InChI:   InChI=1/C14H9BrN2O4/c15-4-3-7(19)10-11(12(4)17)13(20)8-5(16)1-2-6(18)9(8)14(10)21/h1-3,18-19H,16-17H2

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)=107.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.14 g/mol  logS: -3.69325  SlogP: 1.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115784  Sterimol/B1: 2.17547  Sterimol/B2: 2.51644  Sterimol/B3: 4.00447
  Sterimol/B4: 5.41046  Sterimol/L: 13.6355 
 
 Surface and Volume Properties
  Accessible surface: 467.838  Positive charged surface: 253.176  Negative charged surface: 214.662  Volume: 253
  Hydrophobic surface: 246.855  Hydrophilic surface: 220.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.