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ACDBLOCKS-ZINC02534064

MMsINC code: MMs00000647

Type: Neutral
Formula: C6H4BrNO
SMILES:   Brc1ncccc1C=O
InChI:   InChI=1/C6H4BrNO/c7-6-5(4-9)2-1-3-8-6/h1-4H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.8496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.008 g/mol  logS: -1.5345  SlogP: 1.6566  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.63795e-07  Sterimol/B1: 2.16391  Sterimol/B2: 2.16809  Sterimol/B3: 2.96043
  Sterimol/B4: 5.39954  Sterimol/L: 9.14565 
 
 Surface and Volume Properties
  Accessible surface: 298.943  Positive charged surface: 147.247  Negative charged surface: 151.696  Volume: 130.625
  Hydrophobic surface: 232.199  Hydrophilic surface: 66.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.