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MAYBRIDGE-ZINC03161789

 MMsINC code: MMs02161862
Type: Neutral
Formula: C10H9FN4OS
SMILES:   S=C(Nc1ccc(F)cc1)NNC(=O)CC#N
InChI:   InChI=1/C10H9FN4OS/c11-7-1-3-8(4-2-7)13-10(17)15-14-9(16)5-6-12/h1-4H,5H2,(H,14,16)(H2,13,15,17)

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Potential Energy
Epot(MMFF94)=75.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -3.30202  SlogP: 1.05698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271277  Sterimol/B1: 2.39634  Sterimol/B2: 3.79789  Sterimol/B3: 3.94055
  Sterimol/B4: 4.68649  Sterimol/L: 16.3617 
 
 Surface and Volume Properties
  Accessible surface: 458.352  Positive charged surface: 223.04  Negative charged surface: 235.313  Volume: 215
  Hydrophobic surface: 233.525  Hydrophilic surface: 224.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.