MMsINC Database Search


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MMsINC code: MMs02169496

Type: Neutral
Formula: C₁₆H₁₃F₆N₃O₂

SMILES:

FC(F)(F)C(Nc1ncccc1)(NC(=O)c1ccccc1OC)C(F)(F)F

InChI:

InChI=1/C16H13F6N3O2/c1-27-11-7-3-2-6-10(11)13(26)25-14(15(17,18)19,16(20,21)22)24-12-8-4-5-9-23-12/h2-9H,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.278 kcal/mol

Physical Properties
Molecular Weight: 393.287 g/mol	logS: -4.44725	SlogP: 4.5928	Reactive groups: 0

Topological Properties
Globularity: 0.314805	Sterimol/B1: 2.44882	Sterimol/B2: 4.69769	Sterimol/B3: 6.28461
Sterimol/B4: 6.71692	Sterimol/L: 12.4265

Surface and Volume Properties
Accessible surface: 544.721	Positive charged surface: 280.81	Negative charged surface: 263.911	Volume: 299.75
Hydrophobic surface: 348.089	Hydrophilic surface: 196.632

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.