MMsINC Database Search


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MMsINC code: MMs00044207

Type: Neutral
Formula: C₁₈H₁₂F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C18H12F3NO/c19-18(20,21)14-8-5-13(6-9-14)17(23)11-15-10-7-12-3-1-2-4-16(12)22-15/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.406 kcal/mol

Physical Properties
Molecular Weight: 315.294 g/mol	logS: -5.31717	SlogP: 4.99047	Reactive groups: 0

Topological Properties
Globularity: 0.029904	Sterimol/B1: 2.86153	Sterimol/B2: 3.03975	Sterimol/B3: 3.43718
Sterimol/B4: 5.15726	Sterimol/L: 17.1222

Surface and Volume Properties
Accessible surface: 536.427	Positive charged surface: 232.746	Negative charged surface: 298.146	Volume: 277.5
Hydrophobic surface: 393.683	Hydrophilic surface: 142.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.