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ACDBLOCKS-ZINC00368667

 MMsINC code: MMs00000198
Type: Neutral
Formula: C9H9N3S
SMILES:   s1c(nnc1N)-c1ccccc1C
InChI:   InChI=1/C9H9N3S/c1-6-4-2-3-5-7(6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.258 g/mol  logS: -4.20355  SlogP: 2.09572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904294  Sterimol/B1: 2.15792  Sterimol/B2: 2.18379  Sterimol/B3: 2.51233
  Sterimol/B4: 6.44213  Sterimol/L: 12.5514 
 
 Surface and Volume Properties
  Accessible surface: 376.727  Positive charged surface: 202.96  Negative charged surface: 173.767  Volume: 175.625
  Hydrophobic surface: 258.602  Hydrophilic surface: 118.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.