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IBS-ZINC05390582

 MMsINC code: MMs01945383
Type: Neutral
Formula: C22H17F3N4O
SMILES:   Fc1cc(cc(F)c1)C1n2nc(nc2NC2=C1C(=O)CC(C2)c1ccc(F)cc1)C
InChI:   InChI=1/C22H17F3N4O/c1-11-26-22-27-18-8-13(12-2-4-15(23)5-3-12)9-19(30)20(18)21(29(22)28-11)14-6-16(24)10-17(25)7-14/h2-7,10,13,21H,8-9H2,1H3,(H,26,27,28)/t13-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=73.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.399 g/mol  logS: -5.59848  SlogP: 4.51502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101626  Sterimol/B1: 2.2663  Sterimol/B2: 3.91938  Sterimol/B3: 4.33459
  Sterimol/B4: 9.54839  Sterimol/L: 16.8327 
 
 Surface and Volume Properties
  Accessible surface: 627.406  Positive charged surface: 331.856  Negative charged surface: 295.55  Volume: 354
  Hydrophobic surface: 526.625  Hydrophilic surface: 100.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.