MMsINC Database Search


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MMsINC code: MMs02639725

Type: Neutral
Formula: C₉H₈F₄N₂O

SMILES:

FC(F)(CNC(=O)c1cccnc1)C(F)F

InChI:

InChI=1/C9H8F4N2O/c10-8(11)9(12,13)5-15-7(16)6-2-1-3-14-4-6/h1-4,8H,5H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7374 kcal/mol

Physical Properties
Molecular Weight: 236.168 g/mol	logS: -1.50432	SlogP: 2.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0247461	Sterimol/B1: 2.62901	Sterimol/B2: 2.64789	Sterimol/B3: 3.27715
Sterimol/B4: 4.00998	Sterimol/L: 13.604

Surface and Volume Properties
Accessible surface: 404.896	Positive charged surface: 201.367	Negative charged surface: 203.528	Volume: 184
Hydrophobic surface: 213.842	Hydrophilic surface: 191.054

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.