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


CHEMBRIDGE-ZINC02336666

 MMsINC code: MMs00707562
Type: Neutral
Formula: C18H16Br2N4O4
SMILES:   Brc1cc(\C=N\NC(=O)CCC(=O)N\N=C\c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C18H16Br2N4O4/c19-13-1-3-15(25)11(7-13)9-21-23-17(27)5-6-18(28)24-22-10-12-8-14(20)2-4-16(12)26/h1-4,7-10,25-26H,5-6H2,(H,23,27)(H,24,28)/b21-9+,22-10+

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)=113.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.158 g/mol  logS: -5.17068  SlogP: 3.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00253629  Sterimol/B1: 2.34401  Sterimol/B2: 2.50205  Sterimol/B3: 3.38868
  Sterimol/B4: 4.73319  Sterimol/L: 25.4699 
 
 Surface and Volume Properties
  Accessible surface: 731.223  Positive charged surface: 368.669  Negative charged surface: 362.554  Volume: 385.625
  Hydrophobic surface: 515.69  Hydrophilic surface: 215.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.