MMsINC Database Search


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MMsINC code: MMs02609487

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CCc2nc3ncccc3cc2C1

InChI:

InChI=1/C19H14F3N3O/c20-19(21,22)15-5-1-3-13(10-15)18(26)25-8-6-16-14(11-25)9-12-4-2-7-23-17(12)24-16/h1-5,7,9-10H,6,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.666 kcal/mol

Physical Properties
Molecular Weight: 357.335 g/mol	logS: -5.62628	SlogP: 4.42497	Reactive groups: 0

Topological Properties
Globularity: 0.118112	Sterimol/B1: 2.35594	Sterimol/B2: 3.23386	Sterimol/B3: 5.98165
Sterimol/B4: 6.75728	Sterimol/L: 16.1574

Surface and Volume Properties
Accessible surface: 559.407	Positive charged surface: 285.373	Negative charged surface: 269.146	Volume: 305.25
Hydrophobic surface: 384.312	Hydrophilic surface: 175.095

Pharmacophoric Properties
Hydrogen bond donors: 0	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.