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APOLLO-ZINC02510756

 MMsINC code: MMs00052434
Type: Neutral
Formula: C6H5BrFN
SMILES:   Brc1cc(N)ccc1F
InChI:   InChI=1/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6212 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: 2.91073e-07  Sterimol/B1: 2.16443  Sterimol/B2: 2.16757  Sterimol/B3: 2.65226
  Sterimol/B4: 5.87834  Sterimol/L: 8.9142 
 
 Surface and Volume Properties
  Accessible surface: 308.387  Positive charged surface: 127.399  Negative charged surface: 180.988  Volume: 133.75
  Hydrophobic surface: 246.097  Hydrophilic surface: 62.29
 
 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.