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MDPI-ZINC04273538

 MMsINC code: MMs02186680
Type: Neutral
Formula: C8H10N+
SMILES:   [NH3+]C1Cc2c1cccc2
InChI:   InChI=1/C8H9N/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,9H2/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.175 g/mol  logS: -1.20928  SlogP: 0.62117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105052  Sterimol/B1: 2.56243  Sterimol/B2: 3.22482  Sterimol/B3: 3.52269
  Sterimol/B4: 4.23027  Sterimol/L: 9.65979 
 
 Surface and Volume Properties
  Accessible surface: 315.857  Positive charged surface: 169.624  Negative charged surface: 84.0554  Volume: 135.125
  Hydrophobic surface: 243.653  Hydrophilic surface: 72.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02186681
MDPI-ZINC04273538