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ENAMINE-ZINC00408836

 MMsINC code: MMs01230126
Type: Tautomer
Formula: C13H14N3+
SMILES:   [N+]=1(c2n(c3c(n2)cccc3)C(=CC=1C)C)C
InChI:   InChI=1/C13H14N3/c1-9-8-10(2)16-12-7-5-4-6-11(12)14-13(16)15(9)3/h4-8H,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.276 g/mol  logS: -3.36052  SlogP: 2.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019687  Sterimol/B1: 2.2982  Sterimol/B2: 2.37669  Sterimol/B3: 2.38316
  Sterimol/B4: 7.32214  Sterimol/L: 12.4942 
 
 Surface and Volume Properties
  Accessible surface: 415.67  Positive charged surface: 268.478  Negative charged surface: 147.193  Volume: 217.875
  Hydrophobic surface: 378.601  Hydrophilic surface: 37.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01230125
ENAMINE-ZINC00408836