MMsINC Database Search


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MMsINC code: MMs02665524

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)/C(=N/NC(=O)c1ccccc1)/C

InChI:

InChI=1/C17H14F3N3O2/c1-11(22-23-15(24)13-5-3-2-4-6-13)12-7-9-14(10-8-12)21-16(25)17(18,19)20/h2-10H,1H3,(H,21,25)(H,23,24)/b22-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.493 kcal/mol

Physical Properties
Molecular Weight: 349.312 g/mol	logS: -5.12939	SlogP: 3.7613	Reactive groups: 0

Topological Properties
Globularity: 0.0276003	Sterimol/B1: 2.14323	Sterimol/B2: 2.81134	Sterimol/B3: 2.83819
Sterimol/B4: 9.57328	Sterimol/L: 16.688

Surface and Volume Properties
Accessible surface: 573.83	Positive charged surface: 253.876	Negative charged surface: 319.954	Volume: 297.75
Hydrophobic surface: 354.735	Hydrophilic surface: 219.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.