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IBS-ZINC05421304

 MMsINC code: MMs01945744
Type: Neutral
Formula: C22H17FN4O2
SMILES:   Fc1ccccc1Oc1nc(nc(-n2ncc(C(=O)C)c2C)c1)-c1ccccc1
InChI:   InChI=1/C22H17FN4O2/c1-14-17(15(2)28)13-24-27(14)20-12-21(29-19-11-7-6-10-18(19)23)26-22(25-20)16-8-4-3-5-9-16/h3-13H,1-2H3

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Potential Energy
Epot(MMFF94)=98.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.402 g/mol  logS: -6.45318  SlogP: 4.77172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416517  Sterimol/B1: 3.27884  Sterimol/B2: 4.21056  Sterimol/B3: 5.81648
  Sterimol/B4: 5.83341  Sterimol/L: 17.8849 
 
 Surface and Volume Properties
  Accessible surface: 640.694  Positive charged surface: 342.899  Negative charged surface: 292.936  Volume: 359.625
  Hydrophobic surface: 561.491  Hydrophilic surface: 79.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.