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IBS-ZINC04834653

 MMsINC code: MMs01899750
Type: Tautomer
Formula: C16H19N5+2
SMILES:   [nH+]1cc2c(n(c3c2cccc3)CC[NH+](C)C)c(C#N)c1N
InChI:   InChI=1/C16H17N5/c1-20(2)7-8-21-14-6-4-3-5-11(14)13-10-19-16(18)12(9-17)15(13)21/h3-6,10H,7-8H2,1-2H3,(H2,18,19)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.363 g/mol  logS: -2.38951  SlogP: 0.473384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743183  Sterimol/B1: 2.40606  Sterimol/B2: 4.50144  Sterimol/B3: 5.45691
  Sterimol/B4: 7.30397  Sterimol/L: 12.6688 
 
 Surface and Volume Properties
  Accessible surface: 503.438  Positive charged surface: 380.665  Negative charged surface: 112.563  Volume: 288
  Hydrophobic surface: 312.789  Hydrophilic surface: 190.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs01899749
IBS-ZINC04834653