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IBS-ZINC05452394

 MMsINC code: MMs01949167
Type: Neutral
Formula: C17H14FN3O2
SMILES:   Fc1ccc(NC(=O)c2n[nH]c(c2)-c2cccc(C)c2O)cc1
InChI:   InChI=1/C17H14FN3O2/c1-10-3-2-4-13(16(10)22)14-9-15(21-20-14)17(23)19-12-7-5-11(18)6-8-12/h2-9,22H,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=81.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.316 g/mol  logS: -4.43251  SlogP: 3.48212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153873  Sterimol/B1: 2.56347  Sterimol/B2: 2.58909  Sterimol/B3: 3.54184
  Sterimol/B4: 5.86737  Sterimol/L: 18.5578 
 
 Surface and Volume Properties
  Accessible surface: 552.509  Positive charged surface: 310.227  Negative charged surface: 242.283  Volume: 282.375
  Hydrophobic surface: 416.796  Hydrophilic surface: 135.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.