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CHEMDIV-ZINC06750388

 MMsINC code: MMs01013182
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C18H16FN3O2/c1-24-15-8-4-13(5-9-15)17-16(11-21-22-17)18(23)20-10-12-2-6-14(19)7-3-12/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=72.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -4.47549  SlogP: 3.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048796  Sterimol/B1: 2.06366  Sterimol/B2: 3.39981  Sterimol/B3: 3.85407
  Sterimol/B4: 8.91025  Sterimol/L: 17.5659 
 
 Surface and Volume Properties
  Accessible surface: 584.444  Positive charged surface: 354.525  Negative charged surface: 229.919  Volume: 303.375
  Hydrophobic surface: 455.545  Hydrophilic surface: 128.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.