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ALFAAESAR-ZINC00403520

 MMsINC code: MMs00021010
Type: Neutral
Formula: C6H6FN
SMILES:   Fc1nc(ccc1)C
InChI:   InChI=1/C6H6FN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.119 g/mol  logS: -1.04637  SlogP: 1.52912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316223  Sterimol/B1: 2.09836  Sterimol/B2: 2.51202  Sterimol/B3: 3.61816
  Sterimol/B4: 3.86492  Sterimol/L: 8.75568 
 
 Surface and Volume Properties
  Accessible surface: 277.224  Positive charged surface: 145.683  Negative charged surface: 131.541  Volume: 108
  Hydrophobic surface: 246.507  Hydrophilic surface: 30.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.