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CHEMDIV-ZINC02926263

 MMsINC code: MMs00892484
Type: Neutral
Formula: C19H17F2N3O2
SMILES:   Fc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCC2OCCC2)ccc1F
InChI:   InChI=1/C19H17F2N3O2/c20-15-5-4-13(9-16(15)21)24-11-23-17-8-12(3-6-18(17)24)19(25)22-10-14-2-1-7-26-14/h3-6,8-9,11,14H,1-2,7,10H2,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.36 g/mol  logS: -4.95356  SlogP: 3.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024068  Sterimol/B1: 2.99757  Sterimol/B2: 3.0607  Sterimol/B3: 4.82171
  Sterimol/B4: 5.17069  Sterimol/L: 18.064 
 
 Surface and Volume Properties
  Accessible surface: 602.839  Positive charged surface: 365.701  Negative charged surface: 237.138  Volume: 318.75
  Hydrophobic surface: 522.312  Hydrophilic surface: 80.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.