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IBS-ZINC00533057

 MMsINC code: MMs01748456
Type: Neutral
Formula: C13H9FN4OS
SMILES:   Sc1nnc(n1\N=C\c1occc1)-c1ccccc1F
InChI:   InChI=1/C13H9FN4OS/c14-11-6-2-1-5-10(11)12-16-17-13(20)18(12)15-8-9-4-3-7-19-9/h1-8H,(H,17,20)/b15-8+

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Potential Energy
Epot(MMFF94)=85.6442 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: 0.0735909  Sterimol/B1: 2.8332  Sterimol/B2: 2.88384  Sterimol/B3: 4.03903
  Sterimol/B4: 8.88407  Sterimol/L: 13.2443 
 
 Surface and Volume Properties
  Accessible surface: 498.78  Positive charged surface: 214.135  Negative charged surface: 284.645  Volume: 248.75
  Hydrophobic surface: 375.362  Hydrophilic surface: 123.418
 
 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.