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IBS-ZINC05091738

 MMsINC code: MMs01921763
Type: Neutral
Formula: C16H13FN4OS
SMILES:   Sc1nnc(n1\N=C\C(=C/c1occc1)\C)-c1ccccc1F
InChI:   InChI=1/C16H13FN4OS/c1-11(9-12-5-4-8-22-12)10-18-21-15(19-20-16(21)23)13-6-2-3-7-14(13)17/h2-10H,1H3,(H,20,23)/b11-9+,18-10+

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Potential Energy
Epot(MMFF94)=90.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -6.75923  SlogP: 3.9033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124034  Sterimol/B1: 2.05766  Sterimol/B2: 5.51937  Sterimol/B3: 5.75527
  Sterimol/B4: 6.55266  Sterimol/L: 14.4245 
 
 Surface and Volume Properties
  Accessible surface: 566.226  Positive charged surface: 264.47  Negative charged surface: 301.756  Volume: 294.625
  Hydrophobic surface: 451.502  Hydrophilic surface: 114.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.