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KEYORGANICS-ZINC04002488

 MMsINC code: MMs02115110
Type: Neutral
Formula: C11H9N4S+
SMILES:   s1nnc(c1)-c1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C11H8N4S/c1-3-10(15-6-5-12-8-15)4-2-9(1)11-7-16-14-13-11/h1-8H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.287 g/mol  logS: -2.77203  SlogP: 1.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.38811e-06  Sterimol/B1: 2.17968  Sterimol/B2: 2.19032  Sterimol/B3: 2.45587
  Sterimol/B4: 4.90038  Sterimol/L: 14.9674 
 
 Surface and Volume Properties
  Accessible surface: 418.645  Positive charged surface: 293.709  Negative charged surface: 124.936  Volume: 212.375
  Hydrophobic surface: 261.679  Hydrophilic surface: 156.966
 
 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


MMs02115111
KEYORGANICS-ZINC04002488