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MDPI-ZINC03850578

 MMsINC code: MMs02182834
Type: Neutral
Formula: C6H4BrNO
SMILES:   Brc1ccc(N=O)cc1
InChI:   InChI=1/C6H4BrNO/c7-5-1-3-6(8-9)4-2-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.008 g/mol  logS: -2.93221  SlogP: 2.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.22607e-07  Sterimol/B1: 2.16501  Sterimol/B2: 2.16699  Sterimol/B3: 2.5144
  Sterimol/B4: 5.1619  Sterimol/L: 10.5882 
 
 Surface and Volume Properties
  Accessible surface: 306.588  Positive charged surface: 85.2636  Negative charged surface: 221.324  Volume: 130.875
  Hydrophobic surface: 297.126  Hydrophilic surface: 9.462
 
 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.