MMsINC Database Search


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MMsINC code: MMs02175144

Type: Neutral
Formula: C₂₀H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(O\N=C\1/CCCc2[nH]c3c(c/12)cccc3)=O

InChI:

InChI=1/C20H15F3N2O2/c21-20(22,23)13-6-3-5-12(11-13)19(26)27-25-17-10-4-9-16-18(17)14-7-1-2-8-15(14)24-16/h1-3,5-8,11,24H,4,9-10H2/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.904 kcal/mol

Physical Properties
Molecular Weight: 372.346 g/mol	logS: -5.74795	SlogP: 5.39557	Reactive groups: 0

Topological Properties
Globularity: 0.0132645	Sterimol/B1: 2.48418	Sterimol/B2: 2.73733	Sterimol/B3: 3.19751
Sterimol/B4: 8.95929	Sterimol/L: 17.4815

Surface and Volume Properties
Accessible surface: 593.285	Positive charged surface: 288.705	Negative charged surface: 298.736	Volume: 320.5
Hydrophobic surface: 411.982	Hydrophilic surface: 181.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.