MMsINC Database Search


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MMsINC code: MMs00565030

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O

SMILES:

FC(F)(F)c1[nH]c2c(n1)cccc2NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H12F3N3O/c17-16(18,19)15-21-12-8-4-7-11(14(12)22-15)20-13(23)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4947 kcal/mol

Physical Properties
Molecular Weight: 319.286 g/mol	logS: -4.72441	SlogP: 4.07437	Reactive groups: 0

Topological Properties
Globularity: 0.0613984	Sterimol/B1: 3.22017	Sterimol/B2: 4.13017	Sterimol/B3: 4.22932
Sterimol/B4: 5.46027	Sterimol/L: 16.5905

Surface and Volume Properties
Accessible surface: 536.749	Positive charged surface: 253.895	Negative charged surface: 282.854	Volume: 270.5
Hydrophobic surface: 350.462	Hydrophilic surface: 186.287

Pharmacophoric Properties
Hydrogen bond donors: 3	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.