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ASINEX-ZINC03105108

 MMsINC code: MMs00286058
Type: Neutral
Formula: C16H16F3N3O3
SMILES:   FC(F)(F)C1(NC(=O)N(C(C)c2ccccc2)C1=O)NC(=O)C1CC1
InChI:   InChI=1/C16H16F3N3O3/c1-9(10-5-3-2-4-6-10)22-13(24)15(16(17,18)19,21-14(22)25)20-12(23)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,20,23)(H,21,25)/t9-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.316 g/mol  logS: -3.74998  SlogP: 2.5996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987627  Sterimol/B1: 2.76021  Sterimol/B2: 3.07105  Sterimol/B3: 4.75258
  Sterimol/B4: 7.04394  Sterimol/L: 14.9934 
 
 Surface and Volume Properties
  Accessible surface: 537.303  Positive charged surface: 273.228  Negative charged surface: 264.074  Volume: 295.375
  Hydrophobic surface: 303.769  Hydrophilic surface: 233.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.