MMsINC Database Search


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MMsINC code: MMs03218518

Type: Neutral
Formula: C₁₇H₁₀F₆N₂O

SMILES:

FC(F)(F)c1c2nc(cc(c2ccc1)C(O)c1ncccc1)C(F)(F)F

InChI:

InChI=1/C17H10F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h1-8,15,26H/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.828 kcal/mol

Physical Properties
Molecular Weight: 372.268 g/mol	logS: -4.67314	SlogP: 5.4676	Reactive groups: 0

Topological Properties
Globularity: 0.165716	Sterimol/B1: 3.31099	Sterimol/B2: 4.13514	Sterimol/B3: 4.59974
Sterimol/B4: 6.96062	Sterimol/L: 12.9078

Surface and Volume Properties
Accessible surface: 525.97	Positive charged surface: 203.188	Negative charged surface: 319.146	Volume: 284
Hydrophobic surface: 278.2	Hydrophilic surface: 247.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.