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ASINEX-ZINC00290573

 MMsINC code: MMs00110460
Type: Neutral
Formula: C15H11N3OS
SMILES:   s1cc(nc1NC(=O)c1ccncc1)-c1ccccc1
InChI:   InChI=1/C15H11N3OS/c19-14(12-6-8-16-9-7-12)18-15-17-13(10-20-15)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=61.0022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.339 g/mol  logS: -3.96328  SlogP: 3.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.36115e-07  Sterimol/B1: 2.18304  Sterimol/B2: 2.18696  Sterimol/B3: 3.37465
  Sterimol/B4: 5.54409  Sterimol/L: 17.0728 
 
 Surface and Volume Properties
  Accessible surface: 503.596  Positive charged surface: 282.762  Negative charged surface: 220.834  Volume: 259.5
  Hydrophobic surface: 427.909  Hydrophilic surface: 75.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.