MMsINC Database Search


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MMsINC code: MMs01621578

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₃

SMILES:

Fc1ccc(cc1)C(=O)NNC(=O)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C15H11F3N2O3/c16-11-5-1-9(2-6-11)13(21)19-20-14(22)10-3-7-12(8-4-10)23-15(17)18/h1-8,15H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4705 kcal/mol

Physical Properties
Molecular Weight: 324.258 g/mol	logS: -4.01263	SlogP: 2.9218	Reactive groups: 0

Topological Properties
Globularity: 0.00362912	Sterimol/B1: 2.49984	Sterimol/B2: 2.63605	Sterimol/B3: 2.64108
Sterimol/B4: 5.96206	Sterimol/L: 18.6353

Surface and Volume Properties
Accessible surface: 525.002	Positive charged surface: 233.59	Negative charged surface: 291.412	Volume: 264.25
Hydrophobic surface: 346.313	Hydrophilic surface: 178.689

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.