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PUBCHEM-ZINC02799617

 MMsINC code: MMs02929934
Type: Neutral
Formula: C13H15FN4S
SMILES:   S=C(Nc1cn(nc1C)C)NCc1ccc(F)cc1
InChI:   InChI=1/C13H15FN4S/c1-9-12(8-18(2)17-9)16-13(19)15-7-10-3-5-11(14)6-4-10/h3-6,8H,7H2,1-2H3,(H2,15,16,19)

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Potential Energy
Epot(MMFF94)=71.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -3.35115  SlogP: 2.97982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048395  Sterimol/B1: 2.00718  Sterimol/B2: 3.27897  Sterimol/B3: 3.73871
  Sterimol/B4: 6.84872  Sterimol/L: 16.7089 
 
 Surface and Volume Properties
  Accessible surface: 518.901  Positive charged surface: 320.348  Negative charged surface: 198.553  Volume: 259.75
  Hydrophobic surface: 403.63  Hydrophilic surface: 115.271
 
 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.