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IBS-ZINC00531905

 MMsINC code: MMs01748066
Type: Neutral
Formula: C13H9FN4OS
SMILES:   Sc1nnc(n1\N=C\c1occc1)-c1ccc(F)cc1
InChI:   InChI=1/C13H9FN4OS/c14-10-5-3-9(4-6-10)12-16-17-13(20)18(12)15-8-11-2-1-7-19-11/h1-8H,(H,17,20)/b15-8+

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Potential Energy
Epot(MMFF94)=86.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.306 g/mol  logS: -6.23646  SlogP: 2.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060544  Sterimol/B1: 3.2681  Sterimol/B2: 3.60286  Sterimol/B3: 3.81913
  Sterimol/B4: 7.98988  Sterimol/L: 13.2997 
 
 Surface and Volume Properties
  Accessible surface: 494.741  Positive charged surface: 201.513  Negative charged surface: 293.228  Volume: 247.125
  Hydrophobic surface: 366.538  Hydrophilic surface: 128.203
 
 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.