MMsINC Database Search


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MMsINC code: MMs02330767

Type: Neutral
Formula: C₈H₆F₆N₂O

SMILES:

FC(F)(F)C(O)(Nc1ncccc1)C(F)(F)F

InChI:

InChI=1/C8H6F6N2O/c9-7(10,11)6(17,8(12,13)14)16-5-3-1-2-4-15-5/h1-4,17H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5146 kcal/mol

Physical Properties
Molecular Weight: 260.137 g/mol	logS: -2.25386	SlogP: 3.1465	Reactive groups: 0

Topological Properties
Globularity: 0.140779	Sterimol/B1: 2.49758	Sterimol/B2: 3.08135	Sterimol/B3: 3.99759
Sterimol/B4: 4.50448	Sterimol/L: 11.3773

Surface and Volume Properties
Accessible surface: 371.217	Positive charged surface: 147.311	Negative charged surface: 223.906	Volume: 173.625
Hydrophobic surface: 140.263	Hydrophilic surface: 230.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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.