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


NANOSIN-ZINC00255237

 MMsINC code: MMs02191864
Type: Neutral
Formula: C15H12BrNO4
SMILES:   Brc1cc(C(O)=O)c(\N=C\c2cccc(OC)c2O)cc1
InChI:   InChI=1/C15H12BrNO4/c1-21-13-4-2-3-9(14(13)18)8-17-12-6-5-10(16)7-11(12)15(19)20/h2-8,18H,1H3,(H,19,20)/b17-8+

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)=90.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.168 g/mol  logS: -4.05784  SlogP: 3.6121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529376  Sterimol/B1: 2.27125  Sterimol/B2: 3.76771  Sterimol/B3: 3.79109
  Sterimol/B4: 5.65385  Sterimol/L: 16.3682 
 
 Surface and Volume Properties
  Accessible surface: 539.895  Positive charged surface: 309.372  Negative charged surface: 230.523  Volume: 280.375
  Hydrophobic surface: 408.642  Hydrophilic surface: 131.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02191865
NANOSIN-ZINC00255237