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IBS-ZINC00524009

 MMsINC code: MMs01745948
Type: Neutral
Formula: C16H13FN4OS
SMILES:   Sc1nnc(n1\N=C\c1cc(OC)ccc1)-c1ccccc1F
InChI:   InChI=1/C16H13FN4OS/c1-22-12-6-4-5-11(9-12)10-18-21-15(19-20-16(21)23)13-7-2-3-8-14(13)17/h2-10H,1H3,(H,20,23)/b18-10+

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Potential Energy
Epot(MMFF94)=101.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -6.53527  SlogP: 3.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123448  Sterimol/B1: 2.50122  Sterimol/B2: 4.82168  Sterimol/B3: 5.37204
  Sterimol/B4: 7.62423  Sterimol/L: 14.0474 
 
 Surface and Volume Properties
  Accessible surface: 566.425  Positive charged surface: 303.797  Negative charged surface: 262.628  Volume: 294.5
  Hydrophobic surface: 444.623  Hydrophilic surface: 121.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.