MMsINC Database Search


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MMsINC code: MMs00563057

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C20H16F3N3O2/c1-28-16-9-7-14(8-10-16)25-18-17(6-3-11-24-18)19(27)26-15-5-2-4-13(12-15)20(21,22)23/h2-12H,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.837 kcal/mol

Physical Properties
Molecular Weight: 387.361 g/mol	logS: -5.13524	SlogP: 5.4164	Reactive groups: 0

Topological Properties
Globularity: 0.0303333	Sterimol/B1: 3.19346	Sterimol/B2: 3.83141	Sterimol/B3: 3.89993
Sterimol/B4: 7.80583	Sterimol/L: 18.2834

Surface and Volume Properties
Accessible surface: 627.27	Positive charged surface: 347.381	Negative charged surface: 279.889	Volume: 336.125
Hydrophobic surface: 468.325	Hydrophilic surface: 158.945

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.