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


APOLLO-ZINC02243455

 MMsINC code: MMs00051305
Type: Neutral
Formula: C7H7BrN2O2
SMILES:   Brc1cc(C(O)=O)c(NN)cc1
InChI:   InChI=1/C7H7BrN2O2/c8-4-1-2-6(10-9)5(3-4)7(11)12/h1-3,10H,9H2,(H,11,12)

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)=45.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.049 g/mol  logS: -2.14548  SlogP: 1.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101489  Sterimol/B1: 2.13976  Sterimol/B2: 2.27594  Sterimol/B3: 2.55792
  Sterimol/B4: 7.28234  Sterimol/L: 10.9847 
 
 Surface and Volume Properties
  Accessible surface: 364.61  Positive charged surface: 170.497  Negative charged surface: 194.113  Volume: 166.625
  Hydrophobic surface: 195.616  Hydrophilic surface: 168.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00051306
APOLLO-ZINC02243455