MMsINC Database Search


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MMsINC code: MMs00657520

Type: Neutral
Formula: C₂₃H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2ncccc2)cc1

InChI:

InChI=1/C23H16F3N3O/c1-14-5-10-19-17(12-14)18(13-21(29-19)20-4-2-3-11-27-20)22(30)28-16-8-6-15(7-9-16)23(24,25)26/h2-13H,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.68 kcal/mol

Physical Properties
Molecular Weight: 407.395 g/mol	logS: -6.57972	SlogP: 6.18782	Reactive groups: 0

Topological Properties
Globularity: 0.0151254	Sterimol/B1: 2.25306	Sterimol/B2: 2.55318	Sterimol/B3: 2.9366
Sterimol/B4: 11.9208	Sterimol/L: 17.5021

Surface and Volume Properties
Accessible surface: 656.978	Positive charged surface: 325.538	Negative charged surface: 325.848	Volume: 358.5
Hydrophobic surface: 493.954	Hydrophilic surface: 163.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.