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PUBCHEM-ZINC06382877

 MMsINC code: MMs03698240
Type: Neutral
Formula: C19H17F3N4O3
SMILES:   FC(F)(F)c1ccc(cc1)CNC(=O)C(NC(=O)c1cc2[nH]cnc2cc1)CO
InChI:   InChI=1/C19H17F3N4O3/c20-19(21,22)13-4-1-11(2-5-13)8-23-18(29)16(9-27)26-17(28)12-3-6-14-15(7-12)25-10-24-14/h1-7,10,16,27H,8-9H2,(H,23,29)(H,24,25)(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.364 g/mol  logS: -4.74519  SlogP: 2.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465894  Sterimol/B1: 3.36319  Sterimol/B2: 4.0158  Sterimol/B3: 4.56214
  Sterimol/B4: 4.71708  Sterimol/L: 21.8849 
 
 Surface and Volume Properties
  Accessible surface: 655.771  Positive charged surface: 358.354  Negative charged surface: 297.417  Volume: 344
  Hydrophobic surface: 377.939  Hydrophilic surface: 277.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.