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ASINEX-ZINC00053281

 MMsINC code: MMs00065785
Type: Tautomer
Formula: C16H18N3+
SMILES:   [nH+]1c(N)c(C#N)c(cc1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17N3/c1-10(2)12-4-6-13(7-5-12)14-8-11(3)19-16(18)15(14)9-17/h4-8,10H,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)=57.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.341 g/mol  logS: -4.72955  SlogP: 3.0534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618383  Sterimol/B1: 2.1014  Sterimol/B2: 3.3054  Sterimol/B3: 3.97684
  Sterimol/B4: 7.87141  Sterimol/L: 14.5064 
 
 Surface and Volume Properties
  Accessible surface: 517.899  Positive charged surface: 350.062  Negative charged surface: 167.153  Volume: 267.875
  Hydrophobic surface: 331.546  Hydrophilic surface: 186.353
 
 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:


MMs00065784
ASINEX-ZINC00053281