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ASINEX-ZINC00806822

 MMsINC code: MMs00173077
Type: Neutral
Formula: C17H16FN3O2
SMILES:   Fc1ccc(N2CC(CC2=O)C(=O)Nc2nc(ccc2)C)cc1
InChI:   InChI=1/C17H16FN3O2/c1-11-3-2-4-15(19-11)20-17(23)12-9-16(22)21(10-12)14-7-5-13(18)6-8-14/h2-8,12H,9-10H2,1H3,(H,19,20,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.332 g/mol  logS: -2.92614  SlogP: 2.52072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820849  Sterimol/B1: 1.969  Sterimol/B2: 3.61446  Sterimol/B3: 3.80125
  Sterimol/B4: 8.11836  Sterimol/L: 15.7258 
 
 Surface and Volume Properties
  Accessible surface: 550.059  Positive charged surface: 322.43  Negative charged surface: 227.629  Volume: 288.75
  Hydrophobic surface: 470.26  Hydrophilic surface: 79.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.