MMsINC Database Search


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MMsINC code: MMs03434249

Type: Neutral
Formula: C₁₇H₁₁F₅N₂O₂

SMILES:

Fc1c(C(=O)NCCc2c3cc(O)ccc3[nH]c2)c(F)c(F)c(F)c1F

InChI:

InChI=1/C17H11F5N2O2/c18-12-11(13(19)15(21)16(22)14(12)20)17(26)23-4-3-7-6-24-10-2-1-8(25)5-9(7)10/h1-2,5-6,24-25H,3-4H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7506 kcal/mol

Physical Properties
Molecular Weight: 370.277 g/mol	logS: -4.76323	SlogP: 3.54147	Reactive groups: 0

Topological Properties
Globularity: 0.0264234	Sterimol/B1: 3.29698	Sterimol/B2: 3.58704	Sterimol/B3: 3.81791
Sterimol/B4: 6.06251	Sterimol/L: 17.1651

Surface and Volume Properties
Accessible surface: 571.758	Positive charged surface: 273.101	Negative charged surface: 293.935	Volume: 290.25
Hydrophobic surface: 429.781	Hydrophilic surface: 141.977

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.