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ALFAAESAR-ZINC04705523

 MMsINC code: MMs00024968
Type: Tautomer
Formula: C10H11N2+
SMILES:   [nH+]1c([nH]cc1C)-c1ccccc1
InChI:   InChI=1/C10H10N2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.212 g/mol  logS: -2.96376  SlogP: 1.80422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280153  Sterimol/B1: 2.52562  Sterimol/B2: 2.74292  Sterimol/B3: 3.11167
  Sterimol/B4: 4.35871  Sterimol/L: 12.5576 
 
 Surface and Volume Properties
  Accessible surface: 370.811  Positive charged surface: 257.332  Negative charged surface: 113.479  Volume: 168.375
  Hydrophobic surface: 299.391  Hydrophilic surface: 71.42
 
 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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Parent related molecule:


MMs00024967
ALFAAESAR-ZINC04705523