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IFLAB-ZINC05299380

 MMsINC code: MMs02089748
Type: Neutral
Formula: C13H9N3OS
SMILES:   s1c2ncnc(NC(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C13H9N3OS/c17-12(9-4-2-1-3-5-9)16-11-10-6-7-18-13(10)15-8-14-11/h1-8H,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=53.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.301 g/mol  logS: -4.83392  SlogP: 2.9436  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54143e-07  Sterimol/B1: 2.18315  Sterimol/B2: 2.18685  Sterimol/B3: 4.00239
  Sterimol/B4: 5.70844  Sterimol/L: 14.5831 
 
 Surface and Volume Properties
  Accessible surface: 453.623  Positive charged surface: 223.761  Negative charged surface: 224.326  Volume: 230
  Hydrophobic surface: 343.53  Hydrophilic surface: 110.093
 
 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.