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IFLAB-ZINC04376754

 MMsINC code: MMs02050441
Type: Neutral
Formula: C16H11FN4OS
SMILES:   S(Cc1cc(F)ccc1)c1n2N=C(C=Cc2nn1)c1occc1
InChI:   InChI=1/C16H11FN4OS/c17-12-4-1-3-11(9-12)10-23-16-19-18-15-7-6-13(20-21(15)16)14-5-2-8-22-14/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=67.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.355 g/mol  logS: -6.08096  SlogP: 3.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416224  Sterimol/B1: 2.42238  Sterimol/B2: 4.42884  Sterimol/B3: 5.05924
  Sterimol/B4: 6.36125  Sterimol/L: 17.0385 
 
 Surface and Volume Properties
  Accessible surface: 561.766  Positive charged surface: 258.671  Negative charged surface: 303.094  Volume: 285.5
  Hydrophobic surface: 451.638  Hydrophilic surface: 110.128
 
 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.