MMsINC Database Search


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MMsINC code: MMs01856800

Type: Neutral
Formula: C₂₀H₁₃F₅N₂O₂

SMILES:

Fc1c(Oc2ccc(NC(=O)NCc3ccccc3)cc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C20H13F5N2O2/c21-14-15(22)17(24)19(18(25)16(14)23)29-13-8-6-12(7-9-13)27-20(28)26-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7403 kcal/mol

Physical Properties
Molecular Weight: 408.326 g/mol	logS: -6.4537	SlogP: 5.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0409646	Sterimol/B1: 3.20606	Sterimol/B2: 3.37033	Sterimol/B3: 4.50266
Sterimol/B4: 5.36321	Sterimol/L: 20.1043

Surface and Volume Properties
Accessible surface: 633.421	Positive charged surface: 303.841	Negative charged surface: 329.58	Volume: 332.125
Hydrophobic surface: 564.849	Hydrophilic surface: 68.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.