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MMsINC code: MMs03072392

Type: Neutral
Formula: C₁₇H₁₀F₃NO₂

SMILES:

FC(F)(F)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C17H10F3NO2/c18-17(19,20)11-7-5-10(6-8-11)15-9-13(16(22)23)12-3-1-2-4-14(12)21-15/h1-9H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6038 kcal/mol

Physical Properties
Molecular Weight: 317.266 g/mol	logS: -5.39455	SlogP: 4.9303	Reactive groups: 0

Topological Properties
Globularity: 0.00600137	Sterimol/B1: 2.15944	Sterimol/B2: 2.81622	Sterimol/B3: 3.62445
Sterimol/B4: 7.0717	Sterimol/L: 15.1214

Surface and Volume Properties
Accessible surface: 503.913	Positive charged surface: 203.756	Negative charged surface: 289.085	Volume: 262.75
Hydrophobic surface: 293.809	Hydrophilic surface: 210.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs03072393
PUBCHEM-ZINC03757850