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IBS-ZINC05343358

 MMsINC code: MMs01940563
Type: Neutral
Formula: C17H11ClF3N3O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2ccccc2C(F)(F)F)c(O)cc1
InChI:   InChI=1/C17H11ClF3N3O2/c18-9-5-6-15(25)10(7-9)13-8-14(24-23-13)16(26)22-12-4-2-1-3-11(12)17(19,20)21/h1-8,25H,(H,22,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=85.7933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.741 g/mol  logS: -5.7679  SlogP: 5.0183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135682  Sterimol/B1: 2.46937  Sterimol/B2: 3.39828  Sterimol/B3: 3.92366
  Sterimol/B4: 5.4585  Sterimol/L: 17.6992 
 
 Surface and Volume Properties
  Accessible surface: 571.472  Positive charged surface: 226.976  Negative charged surface: 344.496  Volume: 303
  Hydrophobic surface: 354.827  Hydrophilic surface: 216.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.