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ASINEX-ZINC04611475

 MMsINC code: MMs00356048
Type: Neutral
Formula: C17H16F2N2O2
SMILES:   Fc1ccc(cc1)/C(=N/O)/CCC\C(=N\O)\c1ccc(F)cc1
InChI:   InChI=1/C17H16F2N2O2/c18-14-8-4-12(5-9-14)16(20-22)2-1-3-17(21-23)13-6-10-15(19)11-7-13/h4-11,22-23H,1-3H2/b20-16-,21-17+

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Potential Energy
Epot(MMFF94)=99.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.323 g/mol  logS: -3.97505  SlogP: 4.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953484  Sterimol/B1: 3.89238  Sterimol/B2: 4.64648  Sterimol/B3: 5.13844
  Sterimol/B4: 5.21054  Sterimol/L: 17.1472 
 
 Surface and Volume Properties
  Accessible surface: 563  Positive charged surface: 308.941  Negative charged surface: 254.059  Volume: 291.25
  Hydrophobic surface: 431.28  Hydrophilic surface: 131.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.