MMsINC Database Search


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MMsINC code: MMs02609633

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc2ncccc2cc1C(=O)Nc1cc(OC(C)C)ccc1

InChI:

InChI=1/C19H16F3N3O2/c1-11(2)27-14-7-3-6-13(10-14)24-18(26)15-9-12-5-4-8-23-17(12)25-16(15)19(20,21)22/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.514 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -6.30916	SlogP: 4.9996	Reactive groups: 0

Topological Properties
Globularity: 0.0515944	Sterimol/B1: 2.22183	Sterimol/B2: 4.28183	Sterimol/B3: 5.5784
Sterimol/B4: 5.74085	Sterimol/L: 18.7946

Surface and Volume Properties
Accessible surface: 605.981	Positive charged surface: 323.798	Negative charged surface: 276.758	Volume: 326.625
Hydrophobic surface: 404.49	Hydrophilic surface: 201.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.