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MMsINC code: MMs01886236

Type: Neutral
Formula: C₁₄H₁₆F₄N₂O₂

SMILES:

Fc1c(CO)c(F)c(F)c(NCCN\C(=C\C(=O)C)\C)c1F

InChI:

InChI=1/C14H16F4N2O2/c1-7(5-8(2)22)19-3-4-20-14-12(17)10(15)9(6-21)11(16)13(14)18/h5,19-21H,3-4,6H2,1-2H3/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.682 kcal/mol

Physical Properties
Molecular Weight: 320.286 g/mol	logS: -2.81666	SlogP: 2.496	Reactive groups: 1

Topological Properties
Globularity: 0.0387492	Sterimol/B1: 2.08893	Sterimol/B2: 3.09488	Sterimol/B3: 3.69296
Sterimol/B4: 6.95864	Sterimol/L: 17.3239

Surface and Volume Properties
Accessible surface: 544.759	Positive charged surface: 316.268	Negative charged surface: 228.492	Volume: 268.5
Hydrophobic surface: 425.427	Hydrophilic surface: 119.332

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

MMs01886237
IBS-ZINC04466771