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


ENAMINE-ZINC03574538

 MMsINC code: MMs01515273
Type: Neutral
Formula: C14H11BrN2O3
SMILES:   Brc1cc(ccc1O)\C=N\NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C14H11BrN2O3/c15-12-7-9(1-6-13(12)19)8-16-17-14(20)10-2-4-11(18)5-3-10/h1-8,18-19H,(H,17,20)/b16-8+

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)=83.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.157 g/mol  logS: -3.90464  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231417  Sterimol/B1: 2.16893  Sterimol/B2: 2.19194  Sterimol/B3: 3.7507
  Sterimol/B4: 5.4213  Sterimol/L: 17.6365 
 
 Surface and Volume Properties
  Accessible surface: 530.135  Positive charged surface: 255.34  Negative charged surface: 274.795  Volume: 266.75
  Hydrophobic surface: 362.06  Hydrophilic surface: 168.075
 
 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.