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COMGENEX-ZINC04719970

 MMsINC code: MMs01155231
Type: Neutral
Formula: C23H19F2N3O
SMILES:   Fc1ccccc1C(CC(=O)Nc1ccccc1F)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H19F2N3O/c1-15-7-6-12-28-21(14-26-23(15)28)17(16-8-2-3-9-18(16)24)13-22(29)27-20-11-5-4-10-19(20)25/h2-12,14,17H,13H2,1H3,(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.421 g/mol  logS: -4.93139  SlogP: 5.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135615  Sterimol/B1: 2.45461  Sterimol/B2: 3.37435  Sterimol/B3: 5.55911
  Sterimol/B4: 7.96339  Sterimol/L: 18.1224 
 
 Surface and Volume Properties
  Accessible surface: 639.191  Positive charged surface: 356.089  Negative charged surface: 283.102  Volume: 361.75
  Hydrophobic surface: 599.233  Hydrophilic surface: 39.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.