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PUBCHEM-ZINC06497118

 MMsINC code: MMs03768347
Type: Neutral
Formula: C12H13FN4S
SMILES:   S=C1NN=C(N1NC(=C)c1ccccc1F)CC
InChI:   InChI=1/C12H13FN4S/c1-3-11-14-15-12(18)17(11)16-8(2)9-6-4-5-7-10(9)13/h4-7,16H,2-3H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=82.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.328 g/mol  logS: -3.82565  SlogP: 2.2146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.059556  Sterimol/B1: 2.55936  Sterimol/B2: 3.2317  Sterimol/B3: 3.77532
  Sterimol/B4: 7.64647  Sterimol/L: 13.387 
 
 Surface and Volume Properties
  Accessible surface: 475.824  Positive charged surface: 253.966  Negative charged surface: 221.858  Volume: 241.875
  Hydrophobic surface: 289.442  Hydrophilic surface: 186.382
 
 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.