MMsINC Database Search


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MMsINC code: MMs02349739

Type: Neutral
Formula: C₁₃H₉F₂NO₂

SMILES:

Fc1c(C(O)=O)c(ccc1N)-c1ccc(F)cc1

InChI:

InChI=1/C13H9F2NO2/c14-8-3-1-7(2-4-8)9-5-6-10(16)12(15)11(9)13(17)18/h1-6H,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9663 kcal/mol

Physical Properties
Molecular Weight: 249.216 g/mol	logS: -4.0915	SlogP: 2.9122	Reactive groups: 0

Topological Properties
Globularity: 0.077294	Sterimol/B1: 2.59181	Sterimol/B2: 2.67683	Sterimol/B3: 3.72253
Sterimol/B4: 5.93611	Sterimol/L: 13.2242

Surface and Volume Properties
Accessible surface: 425.955	Positive charged surface: 218.988	Negative charged surface: 202.525	Volume: 209.75
Hydrophobic surface: 289.799	Hydrophilic surface: 136.156

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs02349740
NCID-ZINC01726012