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ASINEX-ZINC00246783

 MMsINC code: MMs00098634
Type: Neutral
Formula: C16H15N6S+
SMILES:   s1cc(nc1Nc1nccc(c1)C)-c1n2C=CC=Nc2[nH+]c1C
InChI:   InChI=1/C16H14N6S/c1-10-4-6-17-13(8-10)21-16-20-12(9-23-16)14-11(2)19-15-18-5-3-7-22(14)15/h3-9H,1-2H3,(H,17,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.404 g/mol  logS: -4.33481  SlogP: 3.36774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206167  Sterimol/B1: 2.31627  Sterimol/B2: 3.89838  Sterimol/B3: 4.44687
  Sterimol/B4: 5.62251  Sterimol/L: 17.9668 
 
 Surface and Volume Properties
  Accessible surface: 574.035  Positive charged surface: 390  Negative charged surface: 184.035  Volume: 303.5
  Hydrophobic surface: 417.98  Hydrophilic surface: 156.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00098635
ASINEX-ZINC00246783