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CHEMBRIDGE-ZINC00315236

 MMsINC code: MMs00607370
Type: Tautomer
Formula: C12H17FN4S
SMILES:   S=C(Nc1cc(F)ccc1)NN1CCN(CC1)C
InChI:   InChI=1/C12H17FN4S/c1-16-5-7-17(8-6-16)15-12(18)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H2,14,15,18)

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Potential Energy
Epot(MMFF94)=90.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -2.57784  SlogP: 1.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798888  Sterimol/B1: 2.78805  Sterimol/B2: 3.3762  Sterimol/B3: 4.22171
  Sterimol/B4: 5.86845  Sterimol/L: 15.0377 
 
 Surface and Volume Properties
  Accessible surface: 496.836  Positive charged surface: 339.197  Negative charged surface: 157.639  Volume: 250.625
  Hydrophobic surface: 412.156  Hydrophilic surface: 84.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00607369
CHEMBRIDGE-ZINC00315236