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IFLAB-ZINC05154558

 MMsINC code: MMs02076299
Type: Neutral
Formula: C14H17FN4O
SMILES:   Fc1ccc(cc1)CC1=NN=C(NC1=O)NC(C)(C)C
InChI:   InChI=1/C14H17FN4O/c1-14(2,3)17-13-16-12(20)11(18-19-13)8-9-4-6-10(15)7-5-9/h4-7H,8H2,1-3H3,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=57.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.315 g/mol  logS: -3.87927  SlogP: 1.59807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109584  Sterimol/B1: 2.37462  Sterimol/B2: 3.36454  Sterimol/B3: 4.87461
  Sterimol/B4: 6.83889  Sterimol/L: 13.5655 
 
 Surface and Volume Properties
  Accessible surface: 506.849  Positive charged surface: 312.818  Negative charged surface: 194.031  Volume: 260.75
  Hydrophobic surface: 348.966  Hydrophilic surface: 157.883
 
 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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Ions/Tautomers related molecules: no related molecules available.