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PUBCHEM-ZINC01847569

 MMsINC code: MMs02824593
Type: Neutral
Formula: C7H9FN+
SMILES:   FCC[n+]1ccccc1
InChI:   InChI=1/C7H9FN/c8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.154 g/mol  logS: -0.32005  SlogP: 1.21  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10343  Sterimol/B1: 2.53382  Sterimol/B2: 2.90014  Sterimol/B3: 3.62275
  Sterimol/B4: 3.62277  Sterimol/L: 10.3105 
 
 Surface and Volume Properties
  Accessible surface: 305.717  Positive charged surface: 208.475  Negative charged surface: 97.2417  Volume: 127
  Hydrophobic surface: 233.014  Hydrophilic surface: 72.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.