MMsINC Database Search


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MMsINC code: MMs02349740

Type: Ionized
Formula: C₁₃H₈F₂NO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5039 kcal/mol

Physical Properties
Molecular Weight: 248.208 g/mol	logS: -4.35195	SlogP: 1.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0865387	Sterimol/B1: 2.79165	Sterimol/B2: 2.91466	Sterimol/B3: 3.93173
Sterimol/B4: 5.92998	Sterimol/L: 13.2793

Surface and Volume Properties
Accessible surface: 427.191	Positive charged surface: 197.896	Negative charged surface: 226.535	Volume: 211.25
Hydrophobic surface: 294.371	Hydrophilic surface: 132.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02349739
NCID-ZINC01726012