MMsINC Database Search


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MMsINC code: MMs00781707

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1occc1)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C19H14F3N3O/c1-11-5-7-13(8-6-11)25-18-17(12(2)24-25)14(19(20,21)22)10-15(23-18)16-4-3-9-26-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.156 kcal/mol

Physical Properties
Molecular Weight: 357.335 g/mol	logS: -7.17088	SlogP: 5.62764	Reactive groups: 0

Topological Properties
Globularity: 0.028941	Sterimol/B1: 2.73695	Sterimol/B2: 2.76393	Sterimol/B3: 6.64079
Sterimol/B4: 7.02635	Sterimol/L: 14.7307

Surface and Volume Properties
Accessible surface: 577.179	Positive charged surface: 263.713	Negative charged surface: 308.058	Volume: 309.375
Hydrophobic surface: 464.741	Hydrophilic surface: 112.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.