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ASINEX-ZINC04901836

 MMsINC code: MMs00399228
Type: Neutral
Formula: C12H14N5S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1C)C
InChI:   InChI=1/C12H13N5S/c1-8-15-16-12(17(8)2)18-7-11-13-9-5-3-4-6-10(9)14-11/h3-6H,7H2,1-2H3,(H,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -3.48785  SlogP: 2.33682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05953  Sterimol/B1: 3.28444  Sterimol/B2: 4.00584  Sterimol/B3: 4.02083
  Sterimol/B4: 4.07582  Sterimol/L: 16.4772 
 
 Surface and Volume Properties
  Accessible surface: 497.058  Positive charged surface: 326.469  Negative charged surface: 170.589  Volume: 245.125
  Hydrophobic surface: 345.767  Hydrophilic surface: 151.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00399229
ASINEX-ZINC04901836