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ASINEX-ZINC00029656

 MMsINC code: MMs00059877
Type: Neutral
Formula: C13H9N3OS
SMILES:   s1c2c(nc1NC(=O)c1cccnc1)cccc2
InChI:   InChI=1/C13H9N3OS/c17-12(9-4-3-7-14-8-9)16-13-15-10-5-1-2-6-11(10)18-13/h1-8H,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=55.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.301 g/mol  logS: -3.38358  SlogP: 2.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.0651e-07  Sterimol/B1: 2.18269  Sterimol/B2: 2.18731  Sterimol/B3: 3.21608
  Sterimol/B4: 4.685  Sterimol/L: 16 
 
 Surface and Volume Properties
  Accessible surface: 462.576  Positive charged surface: 268.338  Negative charged surface: 194.238  Volume: 230.75
  Hydrophobic surface: 367.391  Hydrophilic surface: 95.185
 
 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.