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ASINEX-ZINC00266658

 MMsINC code: MMs00103243
Type: Neutral
Formula: C10H9N4S+
SMILES:   s1cc(nc1N)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C10H8N4S/c11-10-14-8(5-15-10)9-12-6-3-1-2-4-7(6)13-9/h1-5H,(H2,11,14)(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=12.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -3.6269  SlogP: 1.6877  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92769e-07  Sterimol/B1: 2.18377  Sterimol/B2: 2.18623  Sterimol/B3: 3.09519
  Sterimol/B4: 5.28679  Sterimol/L: 13.8509 
 
 Surface and Volume Properties
  Accessible surface: 411.586  Positive charged surface: 246.909  Negative charged surface: 164.678  Volume: 197.125
  Hydrophobic surface: 252.847  Hydrophilic surface: 158.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00103244
ASINEX-ZINC00266658