MMsINC Database Search


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MMsINC code: MMs00109066

Type: Neutral
Formula: C₁₀H₈F₄N₂O

SMILES:

FC(OC(F)(F)F)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C10H8F4N2O/c1-5-2-3-6-7(4-5)16-9(15-6)8(11)17-10(12,13)14/h2-4,8H,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0873 kcal/mol

Physical Properties
Molecular Weight: 248.179 g/mol	logS: -3.56989	SlogP: 3.89122	Reactive groups: 0

Topological Properties
Globularity: 0.0231425	Sterimol/B1: 2.53337	Sterimol/B2: 2.96222	Sterimol/B3: 3.0149
Sterimol/B4: 4.79077	Sterimol/L: 13.7959

Surface and Volume Properties
Accessible surface: 420.776	Positive charged surface: 182.981	Negative charged surface: 237.794	Volume: 190.375
Hydrophobic surface: 229.406	Hydrophilic surface: 191.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.