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


ASINEX-ZINC00847772

 MMsINC code: MMs00191038
Type: Neutral
Formula: C18H13BrN2O4
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(/C)\C1=Cc2c(OC1=O)cc(O)cc2
InChI:   InChI=1/C18H13BrN2O4/c1-10(20-21-17(23)12-3-2-4-13(19)7-12)15-8-11-5-6-14(22)9-16(11)25-18(15)24/h2-9,22H,1H3,(H,21,23)/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)=112.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.216 g/mol  logS: -5.9949  SlogP: 3.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940787  Sterimol/B1: 2.17436  Sterimol/B2: 4.00522  Sterimol/B3: 4.17863
  Sterimol/B4: 10.3989  Sterimol/L: 14.8237 
 
 Surface and Volume Properties
  Accessible surface: 597.233  Positive charged surface: 270.983  Negative charged surface: 326.25  Volume: 320.5
  Hydrophobic surface: 441.37  Hydrophilic surface: 155.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.