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IFLAB-ZINC04376758

 MMsINC code: MMs02050443
Type: Neutral
Formula: C16H11FN4OS
SMILES:   S(Cc1ccc(F)cc1)c1n2N=C(C=Cc2nn1)c1occc1
InChI:   InChI=1/C16H11FN4OS/c17-12-5-3-11(4-6-12)10-23-16-19-18-15-8-7-13(20-21(15)16)14-2-1-9-22-14/h1-9H,10H2

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Potential Energy
Epot(MMFF94)=67.2971 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: 0.0398944  Sterimol/B1: 2.56466  Sterimol/B2: 3.61742  Sterimol/B3: 3.62181
  Sterimol/B4: 8.23237  Sterimol/L: 17.2579 
 
 Surface and Volume Properties
  Accessible surface: 562.035  Positive charged surface: 260.116  Negative charged surface: 301.919  Volume: 284.125
  Hydrophobic surface: 450.58  Hydrophilic surface: 111.455
 
 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.