MMsINC Database Search


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MMsINC code: MMs02374218

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc2c3CC(=O)Nc4c(-c3[nH]c2cc1)cccc4

InChI:

InChI=1/C17H11F3N2O/c18-17(19,20)9-5-6-14-11(7-9)12-8-15(23)21-13-4-2-1-3-10(13)16(12)22-14/h1-7,22H,8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0588 kcal/mol

Physical Properties
Molecular Weight: 316.282 g/mol	logS: -5.51247	SlogP: 4.65977	Reactive groups: 0

Topological Properties
Globularity: 0.0415171	Sterimol/B1: 2.53435	Sterimol/B2: 2.88277	Sterimol/B3: 3.44779
Sterimol/B4: 6.82605	Sterimol/L: 15.1006

Surface and Volume Properties
Accessible surface: 492.629	Positive charged surface: 215.551	Negative charged surface: 272.115	Volume: 263.875
Hydrophobic surface: 301.839	Hydrophilic surface: 190.79

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.