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ALFAAESAR-ZINC00403203

 MMsINC code: MMs00020981
Type: Neutral
Formula: C8H6BrN
SMILES:   Brc1c2[nH]ccc2ccc1
InChI:   InChI=1/C8H6BrN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.047 g/mol  logS: -2.76517  SlogP: 2.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83102e-07  Sterimol/B1: 2.16562  Sterimol/B2: 2.16638  Sterimol/B3: 3.20679
  Sterimol/B4: 6.19455  Sterimol/L: 9.56573 
 
 Surface and Volume Properties
  Accessible surface: 330.621  Positive charged surface: 126.813  Negative charged surface: 197.423  Volume: 149.5
  Hydrophobic surface: 284.794  Hydrophilic surface: 45.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.