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KEYORGANICS-ZINC01391146

 MMsINC code: MMs02099723
Type: Neutral
Formula: C13H8Cl2F3N3O2
SMILES:   Clc1n(nc(C(F)(F)F)c1\C=N\OC(=O)c1ccc(Cl)cc1)C
InChI:   InChI=1/C13H8Cl2F3N3O2/c1-21-11(15)9(10(20-21)13(16,17)18)6-19-23-12(22)7-2-4-8(14)5-3-7/h2-6H,1H3/b19-6+

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Potential Energy
Epot(MMFF94)=114.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.126 g/mol  logS: -5.00158  SlogP: 4.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00761835  Sterimol/B1: 2.3929  Sterimol/B2: 2.51297  Sterimol/B3: 2.81333
  Sterimol/B4: 6.73216  Sterimol/L: 17.4383 
 
 Surface and Volume Properties
  Accessible surface: 549.192  Positive charged surface: 216.744  Negative charged surface: 332.448  Volume: 274.25
  Hydrophobic surface: 375.618  Hydrophilic surface: 173.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.