MMsINC Database Search


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

MMsINC code: MMs02140604

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1ocnc1

InChI:

InChI=1/C17H11F3N2O2/c18-17(19,20)13-6-4-11(5-7-13)16(23)22-14-3-1-2-12(8-14)15-9-21-10-24-15/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0403 kcal/mol

Physical Properties
Molecular Weight: 332.281 g/mol	logS: -5.62113	SlogP: 4.9242	Reactive groups: 0

Topological Properties
Globularity: 0.0186458	Sterimol/B1: 2.44725	Sterimol/B2: 2.53364	Sterimol/B3: 3.21117
Sterimol/B4: 8.18987	Sterimol/L: 16.3949

Surface and Volume Properties
Accessible surface: 535.715	Positive charged surface: 266.847	Negative charged surface: 268.869	Volume: 279.375
Hydrophobic surface: 329.368	Hydrophilic surface: 206.347

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.