MMsINC Database Search


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MMsINC code: MMs03290300

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O

SMILES:

FC(F)(F)c1cc2[nH]c(nc2cc1)C(O)(C)c1ccccc1

InChI:

InChI=1/C16H13F3N2O/c1-15(22,10-5-3-2-4-6-10)14-20-12-8-7-11(16(17,18)19)9-13(12)21-14/h2-9,22H,1H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5224 kcal/mol

Physical Properties
Molecular Weight: 306.287 g/mol	logS: -4.55908	SlogP: 4.4605	Reactive groups: 0

Topological Properties
Globularity: 0.0885331	Sterimol/B1: 2.29438	Sterimol/B2: 2.36897	Sterimol/B3: 4.7194
Sterimol/B4: 6.46892	Sterimol/L: 14.3965

Surface and Volume Properties
Accessible surface: 507.389	Positive charged surface: 237.896	Negative charged surface: 269.493	Volume: 262.5
Hydrophobic surface: 324.886	Hydrophilic surface: 182.503

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.