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ALFAAESAR-ZINC00338968

 MMsINC code: MMs00020806
Type: Neutral
Formula: C6H5BrFN
SMILES:   Brc1ccc(N)cc1F
InChI:   InChI=1/C6H5BrFN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.015 g/mol  logS: -2.49113  SlogP: 2.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.26482e-07  Sterimol/B1: 2.16394  Sterimol/B2: 2.16806  Sterimol/B3: 2.47454
  Sterimol/B4: 5.00318  Sterimol/L: 10.1656 
 
 Surface and Volume Properties
  Accessible surface: 310.386  Positive charged surface: 128.67  Negative charged surface: 181.716  Volume: 132.125
  Hydrophobic surface: 248.095  Hydrophilic surface: 62.291
 
 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.