MMsINC Database Search


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MMsINC code: MMs00706452

Type: Neutral
Formula: C₂₁H₁₃F₅N₂O

SMILES:

Fc1c(C2Nc3c(cccc3)C(=O)N2c2ccc(cc2)C)c(F)c(F)c(F)c1F

InChI:

InChI=1/C21H13F5N2O/c1-10-6-8-11(9-7-10)28-20(27-13-5-3-2-4-12(13)21(28)29)14-15(22)17(24)19(26)18(25)16(14)23/h2-9,20,27H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.379 kcal/mol

Physical Properties
Molecular Weight: 404.338 g/mol	logS: -6.79163	SlogP: 5.55712	Reactive groups: 0

Topological Properties
Globularity: 0.129037	Sterimol/B1: 3.79087	Sterimol/B2: 4.18053	Sterimol/B3: 4.30006
Sterimol/B4: 6.75249	Sterimol/L: 15.0286

Surface and Volume Properties
Accessible surface: 563.552	Positive charged surface: 278.524	Negative charged surface: 285.029	Volume: 325.875
Hydrophobic surface: 521.655	Hydrophilic surface: 41.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.