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ACROSORGANICS-ZINC00157475

 MMsINC code: MMs00005681
Type: Neutral
Formula: C10H11N2+
SMILES:   [nH+]1c2c(cccc2)c(N)cc1C
InChI:   InChI=1/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.212 g/mol  logS: -1.9833  SlogP: 1.54452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123611  Sterimol/B1: 2.375  Sterimol/B2: 2.37819  Sterimol/B3: 3.46732
  Sterimol/B4: 5.69621  Sterimol/L: 10.9568 
 
 Surface and Volume Properties
  Accessible surface: 354.951  Positive charged surface: 229.924  Negative charged surface: 119.849  Volume: 169.25
  Hydrophobic surface: 270.973  Hydrophilic surface: 83.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00005682
ACROSORGANICS-ZINC00157475