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PUBCHEM-ZINC02509229

 MMsINC code: MMs02890835
Type: Neutral
Formula: C8H4BrNO2
SMILES:   Brc1c2c(NC(=O)C2=O)ccc1
InChI:   InChI=1/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9832 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: 1.91374e-07  Sterimol/B1: 2.16415  Sterimol/B2: 2.16785  Sterimol/B3: 3.2105
  Sterimol/B4: 6.18836  Sterimol/L: 10.0389 
 
 Surface and Volume Properties
  Accessible surface: 338.352  Positive charged surface: 133.531  Negative charged surface: 204.821  Volume: 156.875
  Hydrophobic surface: 215.243  Hydrophilic surface: 123.109
 
 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.