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ASINEX-ZINC00809909

 MMsINC code: MMs00174747
Type: Neutral
Formula: C15H14N5S+
SMILES:   s1c2cc(ccc2nc1N)Cc1[nH+]c2cc(N)ccc2[nH]1
InChI:   InChI=1/C15H13N5S/c16-9-2-4-10-12(7-9)19-14(18-10)6-8-1-3-11-13(5-8)21-15(17)20-11/h1-5,7H,6,16H2,(H2,17,20)(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=34.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.378 g/mol  logS: -4.14355  SlogP: 2.34687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590768  Sterimol/B1: 2.8946  Sterimol/B2: 3.32371  Sterimol/B3: 5.14539
  Sterimol/B4: 6.31638  Sterimol/L: 16.0872 
 
 Surface and Volume Properties
  Accessible surface: 533.997  Positive charged surface: 351.975  Negative charged surface: 182.022  Volume: 272.75
  Hydrophobic surface: 305.633  Hydrophilic surface: 228.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00174748
ASINEX-ZINC00809909