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IFLAB-ZINC04121436

 MMsINC code: MMs02019285
Type: Neutral
Formula: C16H14FN3OS
SMILES:   s1c2c(nc1NNC(=O)c1ccccc1F)c(C)c(cc2)C
InChI:   InChI=1/C16H14FN3OS/c1-9-7-8-13-14(10(9)2)18-16(22-13)20-19-15(21)11-5-3-4-6-12(11)17/h3-8H,1-2H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=80.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -5.26838  SlogP: 3.80914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389402  Sterimol/B1: 2.18754  Sterimol/B2: 2.51221  Sterimol/B3: 4.25997
  Sterimol/B4: 4.5785  Sterimol/L: 17.7819 
 
 Surface and Volume Properties
  Accessible surface: 551.042  Positive charged surface: 288.015  Negative charged surface: 263.027  Volume: 284.125
  Hydrophobic surface: 452.597  Hydrophilic surface: 98.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.