MMsINC Database Search


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MMsINC code: MMs01495149

Type: Neutral
Formula: C₁₅H₁₂F₄N₂O

SMILES:

Fc1ccc(NC(=O)CNc2ccc(cc2)C(F)(F)F)cc1

InChI:

InChI=1/C15H12F4N2O/c16-11-3-7-13(8-4-11)21-14(22)9-20-12-5-1-10(2-6-12)15(17,18)19/h1-8,20H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9341 kcal/mol

Physical Properties
Molecular Weight: 312.266 g/mol	logS: -4.5293	SlogP: 4.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0135359	Sterimol/B1: 2.52454	Sterimol/B2: 2.69175	Sterimol/B3: 2.94749
Sterimol/B4: 5.01227	Sterimol/L: 17.813

Surface and Volume Properties
Accessible surface: 523.608	Positive charged surface: 235.054	Negative charged surface: 288.554	Volume: 258.75
Hydrophobic surface: 358.137	Hydrophilic surface: 165.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.