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MAYBRIDGE-ZINC03880812

 MMsINC code: MMs02162342
Type: Neutral
Formula: C6H3Br2NO
SMILES:   Brc1ncc(Br)cc1C=O
InChI:   InChI=1/C6H3Br2NO/c7-5-1-4(3-10)6(8)9-2-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.904 g/mol  logS: -2.62489  SlogP: 2.4191  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.51074e-07  Sterimol/B1: 2.16666  Sterimol/B2: 2.16712  Sterimol/B3: 2.70884
  Sterimol/B4: 5.59109  Sterimol/L: 10.138 
 
 Surface and Volume Properties
  Accessible surface: 337.91  Positive charged surface: 116.611  Negative charged surface: 221.299  Volume: 159
  Hydrophobic surface: 271.716  Hydrophilic surface: 66.194
 
 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.