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ALFAAESAR-ZINC05197422

 MMsINC code: MMs00025260
Type: Tautomer
Formula: C7H11N2+
SMILES:   [nH+]1ccc(cc1N)CC
InChI:   InChI=1/C7H10N2/c1-2-6-3-4-9-7(8)5-6/h3-5H,2H2,1H3,(H2,8,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.179 g/mol  logS: -1.12363  SlogP: 0.64527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081244  Sterimol/B1: 2.13504  Sterimol/B2: 3.21958  Sterimol/B3: 3.42167
  Sterimol/B4: 4.77671  Sterimol/L: 10.3074 
 
 Surface and Volume Properties
  Accessible surface: 320.529  Positive charged surface: 250.982  Negative charged surface: 69.5474  Volume: 134.875
  Hydrophobic surface: 178.344  Hydrophilic surface: 142.185
 
 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:


MMs00025259
ALFAAESAR-ZINC05197422