MMsINC Database Search


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

MMsINC code: MMs01681760

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O₂

SMILES:

FC(F)(F)C(=O)N1N=C(CC1c1ccccc1O)c1ccccc1

InChI:

InChI=1/C17H13F3N2O2/c18-17(19,20)16(24)22-14(12-8-4-5-9-15(12)23)10-13(21-22)11-6-2-1-3-7-11/h1-9,14,23H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.34 kcal/mol

Physical Properties
Molecular Weight: 334.297 g/mol	logS: -4.48276	SlogP: 4.1476	Reactive groups: 0

Topological Properties
Globularity: 0.134527	Sterimol/B1: 3.4911	Sterimol/B2: 3.89855	Sterimol/B3: 4.33058
Sterimol/B4: 7.16899	Sterimol/L: 14.2586

Surface and Volume Properties
Accessible surface: 536.911	Positive charged surface: 250.032	Negative charged surface: 286.878	Volume: 284
Hydrophobic surface: 357.392	Hydrophilic surface: 179.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.