MMsINC Database Search


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MMsINC code: MMs03670774

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)C(=O)Nc1ccc(cc1)/C(=N\NC(=O)c1cc(ccc1)C)/C

InChI:

InChI=1/C18H16F3N3O2/c1-11-4-3-5-14(10-11)16(25)24-23-12(2)13-6-8-15(9-7-13)22-17(26)18(19,20)21/h3-10H,1-2H3,(H,22,26)(H,24,25)/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.238 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -5.60331	SlogP: 4.06972	Reactive groups: 0

Topological Properties
Globularity: 0.0257336	Sterimol/B1: 2.73608	Sterimol/B2: 3.18821	Sterimol/B3: 3.99191
Sterimol/B4: 7.76202	Sterimol/L: 17.579

Surface and Volume Properties
Accessible surface: 599.953	Positive charged surface: 281.025	Negative charged surface: 318.928	Volume: 315.875
Hydrophobic surface: 383.4	Hydrophilic surface: 216.553

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.