MMsINC Database Search


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MMsINC code: MMs01925000

Type: Neutral
Formula: C₂₀H₁₃F₅N₂O₂

SMILES:

Fc1c(Oc2ccc(NC(=O)Nc3cc(ccc3)C)cc2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C20H13F5N2O2/c1-10-3-2-4-12(9-10)27-20(28)26-11-5-7-13(8-6-11)29-19-17(24)15(22)14(21)16(23)18(19)25/h2-9H,1H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4282 kcal/mol

Physical Properties
Molecular Weight: 408.326 g/mol	logS: -6.98358	SlogP: 6.12682	Reactive groups: 0

Topological Properties
Globularity: 0.0396145	Sterimol/B1: 1.969	Sterimol/B2: 3.11365	Sterimol/B3: 4.38992
Sterimol/B4: 6.83289	Sterimol/L: 19.0951

Surface and Volume Properties
Accessible surface: 629.458	Positive charged surface: 298.331	Negative charged surface: 331.127	Volume: 331.125
Hydrophobic surface: 570.2	Hydrophilic surface: 59.258

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.