MMsINC Database Search


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MMsINC code: MMs00805077

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1nc2c(cc1)cccc2

InChI:

InChI=1/C17H11F3N2O/c18-17(19,20)13-7-3-2-6-12(13)16(23)22-15-10-9-11-5-1-4-8-14(11)21-15/h1-10H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4914 kcal/mol

Physical Properties
Molecular Weight: 316.282 g/mol	logS: -5.31122	SlogP: 4.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0056075	Sterimol/B1: 2.55473	Sterimol/B2: 2.7194	Sterimol/B3: 4.07514
Sterimol/B4: 5.32369	Sterimol/L: 16.1156

Surface and Volume Properties
Accessible surface: 507.595	Positive charged surface: 228.971	Negative charged surface: 273.089	Volume: 269.5
Hydrophobic surface: 376.476	Hydrophilic surface: 131.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.