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NCID-ZINC01592590

 MMsINC code: MMs02247069
Type: Neutral
Formula: C8H8FN
SMILES:   Fc1cc2NCCc2cc1
InChI:   InChI=1/C8H8FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-2,5,10H,3-4H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.157 g/mol  logS: -1.66019  SlogP: 1.79367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429017  Sterimol/B1: 2.37882  Sterimol/B2: 2.38127  Sterimol/B3: 3.17699
  Sterimol/B4: 4.70963  Sterimol/L: 9.51078 
 
 Surface and Volume Properties
  Accessible surface: 310.136  Positive charged surface: 202.476  Negative charged surface: 107.66  Volume: 131
  Hydrophobic surface: 267.912  Hydrophilic surface: 42.224
 
 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.