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ALFAAESAR-ZINC02583443

 MMsINC code: MMs00024142
Type: Neutral
Formula: C7H8FN
SMILES:   Fc1cc(NC)ccc1
InChI:   InChI=1/C7H8FN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.146 g/mol  logS: -1.47632  SlogP: 1.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209618  Sterimol/B1: 2.37499  Sterimol/B2: 2.3754  Sterimol/B3: 3.9179
  Sterimol/B4: 4.11523  Sterimol/L: 10.0386 
 
 Surface and Volume Properties
  Accessible surface: 305.515  Positive charged surface: 195.034  Negative charged surface: 110.481  Volume: 126.125
  Hydrophobic surface: 281.46  Hydrophilic surface: 24.055
 
 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.