MMsINC Database Search


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

MMsINC code: MMs02097264

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O

SMILES:

FC(F)(F)c1nc(Oc2cc(cc(c2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C17H13F3N2O/c1-10-7-11(2)9-12(8-10)23-15-13-5-3-4-6-14(13)21-16(22-15)17(18,19)20/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5497 kcal/mol

Physical Properties
Molecular Weight: 318.298 g/mol	logS: -6.0646	SlogP: 5.36924	Reactive groups: 0

Topological Properties
Globularity: 0.163048	Sterimol/B1: 2.41908	Sterimol/B2: 4.06696	Sterimol/B3: 5.71758
Sterimol/B4: 6.40378	Sterimol/L: 14.2191

Surface and Volume Properties
Accessible surface: 539.127	Positive charged surface: 265.247	Negative charged surface: 268.312	Volume: 279.375
Hydrophobic surface: 405.328	Hydrophilic surface: 133.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.