MMsINC Database Search


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MMsINC code: MMs03071084

Type: Neutral
Formula: C₁₆H₉F₂NO₂

SMILES:

Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H9F2NO2/c17-10-6-11-12(16(20)21)8-14(9-4-2-1-3-5-9)19-15(11)13(18)7-10/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0334 kcal/mol

Physical Properties
Molecular Weight: 285.249 g/mol	logS: -4.92796	SlogP: 3.8782	Reactive groups: 0

Topological Properties
Globularity: 0.000104257	Sterimol/B1: 2.10508	Sterimol/B2: 2.10959	Sterimol/B3: 4.64029
Sterimol/B4: 6.31607	Sterimol/L: 14.4817

Surface and Volume Properties
Accessible surface: 474.405	Positive charged surface: 216.452	Negative charged surface: 246.882	Volume: 243.625
Hydrophobic surface: 365.018	Hydrophilic surface: 109.387

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

MMs03071085
PUBCHEM-ZINC03756393