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


CHEMBRIDGE-ZINC04499078

 MMsINC code: MMs00770389
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc(O)cc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9(13-7-6-12(19)8-14(13)20)17-18-15(21)10-2-4-11(16)5-3-10/h2-8,19-20H,1H3,(H,18,21)/b17-9+

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)=102.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.2108  SlogP: 3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523437  Sterimol/B1: 2.06027  Sterimol/B2: 2.11732  Sterimol/B3: 2.5073
  Sterimol/B4: 6.1086  Sterimol/L: 18.5191 
 
 Surface and Volume Properties
  Accessible surface: 542.206  Positive charged surface: 256.658  Negative charged surface: 285.548  Volume: 282.875
  Hydrophobic surface: 404.651  Hydrophilic surface: 137.555
 
 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.