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IBS-ZINC06760163

MMsINC code: MMs01970622

Type: Neutral
Formula: C19H19F3N4O
SMILES:   FC(F)(F)C1(N=C(N(CCC)C1=O)c1ccccc1)Nc1nccc(c1)C
InChI:   InChI=1/C19H19F3N4O/c1-3-11-26-16(14-7-5-4-6-8-14)25-18(17(26)27,19(20,21)22)24-15-12-13(2)9-10-23-15/h4-10,12H,3,11H2,1-2H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.382 g/mol  logS: -4.84171  SlogP: 4.17942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120156  Sterimol/B1: 3.7278  Sterimol/B2: 3.92879  Sterimol/B3: 3.94351
  Sterimol/B4: 7.66779  Sterimol/L: 14.9756 
 
 Surface and Volume Properties
  Accessible surface: 591.76  Positive charged surface: 340.741  Negative charged surface: 251.019  Volume: 335
  Hydrophobic surface: 422.119  Hydrophilic surface: 169.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.