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ALFAAESAR-ZINC00294934

 MMsINC code: MMs00020753
Type: Neutral
Formula: C8H8N2S
SMILES:   s1c2c(nc1C)cc(N)cc2
InChI:   InChI=1/C8H8N2S/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -1.78316  SlogP: 2.18692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108418  Sterimol/B1: 2.19236  Sterimol/B2: 2.51206  Sterimol/B3: 3.24263
  Sterimol/B4: 4.66747  Sterimol/L: 11.5153 
 
 Surface and Volume Properties
  Accessible surface: 347.362  Positive charged surface: 201.698  Negative charged surface: 145.664  Volume: 151.5
  Hydrophobic surface: 263.354  Hydrophilic surface: 84.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.