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PUBCHEM-ZINC05731241

 MMsINC code: MMs03363222
Type: Neutral
Formula: C8H5BrN2O2
SMILES:   Brc1cc2c(cc1)c([nH]c2O)N=O
InChI:   InChI=1/C8H5BrN2O2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11-13/h1-3,10,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.044 g/mol  logS: -3.51388  SlogP: 3.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00647352  Sterimol/B1: 2.10411  Sterimol/B2: 2.27503  Sterimol/B3: 3.11354
  Sterimol/B4: 5.42187  Sterimol/L: 11.5346 
 
 Surface and Volume Properties
  Accessible surface: 372.106  Positive charged surface: 124.23  Negative charged surface: 235.406  Volume: 168
  Hydrophobic surface: 299.279  Hydrophilic surface: 72.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.