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


PUBCHEM-ZINC06244024

 MMsINC code: MMs03634104
Type: Neutral
Formula: C18H13BrN2O3
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1ccc2c(cccc2)c1O
InChI:   InChI=1/C18H13BrN2O3/c19-15-9-11(5-8-16(15)22)10-20-21-18(24)14-7-6-12-3-1-2-4-13(12)17(14)23/h1-10,22-23H,(H,21,24)/b20-10+

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)=112.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.217 g/mol  logS: -5.78252  SlogP: 3.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00155716  Sterimol/B1: 2.11788  Sterimol/B2: 2.25339  Sterimol/B3: 3.97176
  Sterimol/B4: 5.64293  Sterimol/L: 19.321 
 
 Surface and Volume Properties
  Accessible surface: 597.215  Positive charged surface: 285.517  Negative charged surface: 300.627  Volume: 313.75
  Hydrophobic surface: 450.574  Hydrophilic surface: 146.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.