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CHEMDIV-ZINC06750402

 MMsINC code: MMs01013196
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1cc(ccc1)CNC(=O)c1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C18H16FN3O2/c1-24-15-7-5-13(6-8-15)17-16(11-21-22-17)18(23)20-10-12-3-2-4-14(19)9-12/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=71.0492 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: 0.0503669  Sterimol/B1: 2.06354  Sterimol/B2: 3.61785  Sterimol/B3: 3.87186
  Sterimol/B4: 8.91004  Sterimol/L: 17.2832 
 
 Surface and Volume Properties
  Accessible surface: 580.155  Positive charged surface: 351.128  Negative charged surface: 229.027  Volume: 301.75
  Hydrophobic surface: 450.977  Hydrophilic surface: 129.178
 
 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.