MMsINC Database Search


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MMsINC code: MMs00510280

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)Nc1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C19H16F3N3O3/c1-2-28-17(27)12-7-9-13(10-8-12)23-16(26)11-25-15-6-4-3-5-14(15)24-18(25)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1942 kcal/mol

Physical Properties
Molecular Weight: 391.349 g/mol	logS: -5.29233	SlogP: 4.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0556111	Sterimol/B1: 3.41913	Sterimol/B2: 3.90126	Sterimol/B3: 4.88598
Sterimol/B4: 5.05021	Sterimol/L: 19.2614

Surface and Volume Properties
Accessible surface: 634.505	Positive charged surface: 336.645	Negative charged surface: 297.86	Volume: 333.75
Hydrophobic surface: 425.428	Hydrophilic surface: 209.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.