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MAYBRIDGE-ZINC00089408

 MMsINC code: MMs02129959
Type: Neutral
Formula: C12H10N6S
SMILES:   s1cc(nc1Nc1nc(ncn1)N)-c1ccccc1
InChI:   InChI=1/C12H10N6S/c13-10-14-7-15-11(17-10)18-12-16-9(6-19-12)8-4-2-1-3-5-8/h1-7H,(H3,13,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.3293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.32 g/mol  logS: -4.86143  SlogP: 2.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32462e-07  Sterimol/B1: 2.18365  Sterimol/B2: 2.18635  Sterimol/B3: 3.50998
  Sterimol/B4: 4.88756  Sterimol/L: 16.8334 
 
 Surface and Volume Properties
  Accessible surface: 483.458  Positive charged surface: 292.701  Negative charged surface: 190.757  Volume: 243
  Hydrophobic surface: 281.781  Hydrophilic surface: 201.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.