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KEYORGANICS-ZINC01393135

 MMsINC code: MMs02101164
Type: Neutral
Formula: C17H11ClF3N3O2
SMILES:   Clc1cc(cnc1-c1cn(nc1)C(=O)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C17H11ClF3N3O2/c1-26-13-4-2-10(3-5-13)16(25)24-9-11(7-23-24)15-14(18)6-12(8-22-15)17(19,20)21/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=130.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.741 g/mol  logS: -4.8484  SlogP: 4.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116515  Sterimol/B1: 2.54992  Sterimol/B2: 2.77681  Sterimol/B3: 3.37157
  Sterimol/B4: 6.35817  Sterimol/L: 18.7237 
 
 Surface and Volume Properties
  Accessible surface: 584.112  Positive charged surface: 279.716  Negative charged surface: 304.397  Volume: 302.25
  Hydrophobic surface: 391.749  Hydrophilic surface: 192.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.