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APOLLO-ZINC03037953

 MMsINC code: MMs00055721
Type: Neutral
Formula: C8H4BrNO2
SMILES:   Brc1c2NC(=O)C(=O)c2ccc1
InChI:   InChI=1/C8H4BrNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.029 g/mol  logS: -3.13111  SlogP: 1.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.87234e-07  Sterimol/B1: 2.16589  Sterimol/B2: 2.16611  Sterimol/B3: 3.25329
  Sterimol/B4: 6.15882  Sterimol/L: 9.98469 
 
 Surface and Volume Properties
  Accessible surface: 341.567  Positive charged surface: 125.604  Negative charged surface: 215.963  Volume: 157.625
  Hydrophobic surface: 215.59  Hydrophilic surface: 125.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.