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PUBCHEM-ZINC03995740

 MMsINC code: MMs03086475
Type: Neutral
Formula: C8H5BrN2O2
SMILES:   Brc1cc2c([nH]c(O)c2N=O)cc1
InChI:   InChI=1/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,10,12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.044 g/mol  logS: -3.17142  SlogP: 3.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0059888  Sterimol/B1: 2.25021  Sterimol/B2: 2.25093  Sterimol/B3: 3.35319
  Sterimol/B4: 4.75438  Sterimol/L: 11.3219 
 
 Surface and Volume Properties
  Accessible surface: 368.734  Positive charged surface: 122.763  Negative charged surface: 240.159  Volume: 169.25
  Hydrophobic surface: 287.343  Hydrophilic surface: 81.391
 
 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.