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ASINEX-ZINC03105106

 MMsINC code: MMs00286057
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8574 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: 0.111177  Sterimol/B1: 2.53499  Sterimol/B2: 3.3443  Sterimol/B3: 4.87058
  Sterimol/B4: 7.02136  Sterimol/L: 14.877 
 
 Surface and Volume Properties
  Accessible surface: 540.225  Positive charged surface: 272.716  Negative charged surface: 267.509  Volume: 296.875
  Hydrophobic surface: 308.571  Hydrophilic surface: 231.654
 
 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.