MMsINC Database Search


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MMsINC code: MMs01535177

Type: Ionized
Formula: C₂₀H₁₃FN₃O₂-

SMILES:

Fc1cc(ccc1)Cn1ncc2c1nc(cc2C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C20H14FN3O2/c21-15-8-4-5-13(9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-6-2-1-3-7-14/h1-11H,12H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.658 kcal/mol

Physical Properties
Molecular Weight: 346.341 g/mol	logS: -6.22844	SlogP: 2.9156	Reactive groups: 0

Topological Properties
Globularity: 0.150096	Sterimol/B1: 2.96163	Sterimol/B2: 3.76389	Sterimol/B3: 3.7701
Sterimol/B4: 9.65326	Sterimol/L: 13.3845

Surface and Volume Properties
Accessible surface: 574.883	Positive charged surface: 292.925	Negative charged surface: 271.938	Volume: 315.75
Hydrophobic surface: 461.521	Hydrophilic surface: 113.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01535176
ENAMINE-ZINC04218265