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MAYBRIDGE-ZINC01027387

 MMsINC code: MMs02148809
Type: Neutral
Formula: C15H13ClF3N3O3
SMILES:   Clc1cc(Nc2nc(C(F)(F)F)c(cn2)C(OCC)=O)ccc1OC
InChI:   InChI=1/C15H13ClF3N3O3/c1-3-25-13(23)9-7-20-14(22-12(9)15(17,18)19)21-8-4-5-11(24-2)10(16)6-8/h4-7H,3H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=74.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.734 g/mol  logS: -5.21288  SlogP: 4.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342536  Sterimol/B1: 2.22986  Sterimol/B2: 2.54403  Sterimol/B3: 4.9499
  Sterimol/B4: 8.5288  Sterimol/L: 17.2881 
 
 Surface and Volume Properties
  Accessible surface: 591.535  Positive charged surface: 339.177  Negative charged surface: 252.358  Volume: 300.25
  Hydrophobic surface: 398.264  Hydrophilic surface: 193.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.