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IBS-ZINC02426971

 MMsINC code: MMs01860463
Type: Neutral
Formula: C21H18FN3O2
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(OC)cc2)C1
InChI:   InChI=1/C21H18FN3O2/c1-27-17-8-6-16(7-9-17)24-21-23-12-18-19(25-21)10-14(11-20(18)26)13-2-4-15(22)5-3-13/h2-9,12,14H,10-11H2,1H3,(H,23,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.392 g/mol  logS: -5.08271  SlogP: 4.28057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327174  Sterimol/B1: 3.48543  Sterimol/B2: 3.81065  Sterimol/B3: 4.12131
  Sterimol/B4: 5.28841  Sterimol/L: 21.0902 
 
 Surface and Volume Properties
  Accessible surface: 621.504  Positive charged surface: 394.67  Negative charged surface: 226.835  Volume: 336.75
  Hydrophobic surface: 521.365  Hydrophilic surface: 100.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.