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CHEMBRIDGE-ZINC00446284

 MMsINC code: MMs00617519
Type: Tautomer
Formula: C16H18N3+
SMILES:   [nH+]1c(N)c(C#N)c(cc1C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C16H17N3/c1-16(2,3)14-9-12(11-7-5-4-6-8-11)13(10-17)15(18)19-14/h4-9H,1-3H3,(H2,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.341 g/mol  logS: -3.8305  SlogP: 2.91908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131689  Sterimol/B1: 2.13659  Sterimol/B2: 2.39891  Sterimol/B3: 4.91615
  Sterimol/B4: 7.40495  Sterimol/L: 13.746 
 
 Surface and Volume Properties
  Accessible surface: 506.039  Positive charged surface: 325.41  Negative charged surface: 179.793  Volume: 269.375
  Hydrophobic surface: 328.626  Hydrophilic surface: 177.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00617518
CHEMBRIDGE-ZINC00446284