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ASINEX-ZINC00446503

 MMsINC code: MMs00135143
Type: Neutral
Formula: C15H13N5OS
SMILES:   s1cc(nc1Nc1ncccn1)-c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C15H13N5OS/c1-10(21)18-12-5-2-4-11(8-12)13-9-22-15(19-13)20-14-16-6-3-7-17-14/h2-9H,1H3,(H,18,21)(H,16,17,19,20)

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Potential Energy
Epot(MMFF94)=47.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.369 g/mol  logS: -4.5858  SlogP: 3.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00520984  Sterimol/B1: 2.32162  Sterimol/B2: 2.55365  Sterimol/B3: 2.63793
  Sterimol/B4: 8.40442  Sterimol/L: 16.6657 
 
 Surface and Volume Properties
  Accessible surface: 551.411  Positive charged surface: 345.696  Negative charged surface: 205.716  Volume: 280.75
  Hydrophobic surface: 424.586  Hydrophilic surface: 126.825
 
 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.