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


APOLLO-ZINC00162518

 MMsINC code: MMs00046707
Type: Neutral
Formula: C7H6Br2N2O2
SMILES:   Brc1cc(Br)cc(C(=O)NN)c1O
InChI:   InChI=1/C7H6Br2N2O2/c8-3-1-4(7(13)11-10)6(12)5(9)2-3/h1-2,12H,10H2,(H,11,13)

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)=66.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.945 g/mol  logS: -3.43576  SlogP: 1.5207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890315  Sterimol/B1: 2.30056  Sterimol/B2: 2.34811  Sterimol/B3: 4.3744
  Sterimol/B4: 5.41347  Sterimol/L: 11.5991 
 
 Surface and Volume Properties
  Accessible surface: 401.68  Positive charged surface: 143.107  Negative charged surface: 258.573  Volume: 192.5
  Hydrophobic surface: 244.104  Hydrophilic surface: 157.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.