MMsINC Database Search


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MMsINC code: MMs02195356

Type: Ionized
Formula: C₁₃H₆F₄NO₂-

SMILES:

Fc1c(C(=O)[O-])c(Nc2ccccc2)c(F)c(F)c1F

InChI:

InChI=1/C13H7F4NO2/c14-8-7(13(19)20)12(11(17)10(16)9(8)15)18-6-4-2-1-3-5-6/h1-5,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0589 kcal/mol

Physical Properties
Molecular Weight: 284.188 g/mol	logS: -4.41497	SlogP: 2.3501	Reactive groups: 0

Topological Properties
Globularity: 0.0336743	Sterimol/B1: 2.60738	Sterimol/B2: 2.7212	Sterimol/B3: 4.23344
Sterimol/B4: 5.22236	Sterimol/L: 13.1232

Surface and Volume Properties
Accessible surface: 433.427	Positive charged surface: 176.695	Negative charged surface: 256.732	Volume: 218.625
Hydrophobic surface: 357.068	Hydrophilic surface: 76.359

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:

MMs02195355
NANOSIN-ZINC01507183