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ASINEX-ZINC00820566

 MMsINC code: MMs00180821
Type: Neutral
Formula: C12H16Cl3N3O3
SMILES:   ClC(Cl)(Cl)C(NC(=O)C(C)(C)C)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H16Cl3N3O3/c1-6-5-18(10(21)16-7(6)19)8(12(13,14)15)17-9(20)11(2,3)4/h5,8H,1-4H3,(H,17,20)(H,16,19,21)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.637 g/mol  logS: -3.39774  SlogP: 2.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183511  Sterimol/B1: 2.48524  Sterimol/B2: 2.61826  Sterimol/B3: 5.30701
  Sterimol/B4: 6.82017  Sterimol/L: 13.212 
 
 Surface and Volume Properties
  Accessible surface: 517.931  Positive charged surface: 236.046  Negative charged surface: 281.885  Volume: 288.5
  Hydrophobic surface: 221.997  Hydrophilic surface: 295.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.