MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02703431

Type: Neutral
Formula: C₁₈H₁₁F₃N₂O

SMILES:

FC(F)(F)c1cc2NC(=O)/C(/c2cc1)=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H11F3N2O/c19-18(20,21)11-5-6-13-14(17(24)23-16(13)8-11)7-10-9-22-15-4-2-1-3-12(10)15/h1-9,22H,(H,23,24)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3023 kcal/mol

Physical Properties
Molecular Weight: 328.293 g/mol	logS: -5.33913	SlogP: 4.9909	Reactive groups: 0

Topological Properties
Globularity: 0.0702967	Sterimol/B1: 2.18534	Sterimol/B2: 4.82093	Sterimol/B3: 5.14119
Sterimol/B4: 5.66346	Sterimol/L: 14.5483

Surface and Volume Properties
Accessible surface: 515.155	Positive charged surface: 225.304	Negative charged surface: 285.33	Volume: 277
Hydrophobic surface: 292.651	Hydrophilic surface: 222.504

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.