MMsINC Database Search


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MMsINC code: MMs01955517

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1-c1ccccc1)-c1ccc(OCC)cc1O)N

InChI:

InChI=1/C19H16F3N3O2/c1-2-27-12-8-9-13(14(26)10-12)16-15(11-6-4-3-5-7-11)17(19(20,21)22)25-18(23)24-16/h3-10,26H,2H2,1H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3823 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -6.65703	SlogP: 4.8274	Reactive groups: 0

Topological Properties
Globularity: 0.0903532	Sterimol/B1: 2.95512	Sterimol/B2: 4.3019	Sterimol/B3: 5.45892
Sterimol/B4: 6.42617	Sterimol/L: 15.5298

Surface and Volume Properties
Accessible surface: 586.922	Positive charged surface: 347.526	Negative charged surface: 236.001	Volume: 320.375
Hydrophobic surface: 330.477	Hydrophilic surface: 256.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.