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IBS-ZINC05302023

 MMsINC code: MMs01937172
Type: Neutral
Formula: C8H10IN
SMILES:   Ic1c(cc(N)cc1C)C
InChI:   InChI=1/C8H10IN/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.079 g/mol  logS: -2.41822  SlogP: 2.49024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410125  Sterimol/B1: 2.51224  Sterimol/B2: 2.51268  Sterimol/B3: 4.38614
  Sterimol/B4: 6.1759  Sterimol/L: 9.49655 
 
 Surface and Volume Properties
  Accessible surface: 351.883  Positive charged surface: 182.311  Negative charged surface: 169.572  Volume: 166.125
  Hydrophobic surface: 290.791  Hydrophilic surface: 61.092
 
 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.