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


CHEMBRIDGE-ZINC04949046

 MMsINC code: MMs00813010
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(\C)/c1cc(O)ccc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9(13-8-12(19)5-6-14(13)20)17-18-15(21)10-3-2-4-11(16)7-10/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)=98.4857 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: 0.00518633  Sterimol/B1: 2.17208  Sterimol/B2: 2.4966  Sterimol/B3: 3.34541
  Sterimol/B4: 6.20231  Sterimol/L: 16.4326 
 
 Surface and Volume Properties
  Accessible surface: 541.278  Positive charged surface: 255.698  Negative charged surface: 285.579  Volume: 282.875
  Hydrophobic surface: 404.172  Hydrophilic surface: 137.106
 
 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.