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CHEMDIV-ZINC00052965

 MMsINC code: MMs00830055
Type: Neutral
Formula: C10H9N4S+
SMILES:   s1c(cnc1N)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C10H8N4S/c11-10-12-5-8(15-10)9-13-6-3-1-2-4-7(6)14-9/h1-5H,(H2,11,12)(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=4.95871 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: 5.91686e-09  Sterimol/B1: 2.18464  Sterimol/B2: 2.18536  Sterimol/B3: 3.22945
  Sterimol/B4: 4.78985  Sterimol/L: 14.1305 
 
 Surface and Volume Properties
  Accessible surface: 410.287  Positive charged surface: 260.224  Negative charged surface: 150.063  Volume: 196.375
  Hydrophobic surface: 242.976  Hydrophilic surface: 167.311
 
 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


MMs00830056
CHEMDIV-ZINC00052965