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APOLLO-ZINC00158963

 MMsINC code: MMs00045241
Type: Neutral
Formula: C11H13N2+
SMILES:   [NH3+]Cc1cc(-n2cccc2)ccc1
InChI:   InChI=1/C11H12N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.239 g/mol  logS: -1.1865  SlogP: 1.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387224  Sterimol/B1: 2.40455  Sterimol/B2: 2.56371  Sterimol/B3: 2.73298
  Sterimol/B4: 6.4371  Sterimol/L: 12.3437 
 
 Surface and Volume Properties
  Accessible surface: 395.026  Positive charged surface: 239.352  Negative charged surface: 155.675  Volume: 188.125
  Hydrophobic surface: 275.722  Hydrophilic surface: 119.304
 
 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


MMs00045242
APOLLO-ZINC00158963