MMsINC Database Search


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

MMsINC code: MMs01301088

Type: Neutral
Formula: C₁₁H₉F₃N₂O

SMILES:

FC(F)(F)c1cc(-n2nc(cc2O)C)ccc1

InChI:

InChI=1/C11H9F3N2O/c1-7-5-10(17)16(15-7)9-4-2-3-8(6-9)11(12,13)14/h2-6,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7559 kcal/mol

Physical Properties
Molecular Weight: 242.2 g/mol	logS: -2.85804	SlogP: 3.21662	Reactive groups: 0

Topological Properties
Globularity: 0.0525939	Sterimol/B1: 2.50502	Sterimol/B2: 2.85871	Sterimol/B3: 3.54254
Sterimol/B4: 5.78742	Sterimol/L: 12.7482

Surface and Volume Properties
Accessible surface: 424.736	Positive charged surface: 182.77	Negative charged surface: 241.966	Volume: 200.375
Hydrophobic surface: 267.103	Hydrophilic surface: 157.633

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.