MMsINC Database Search


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MMsINC code: MMs02999465

Type: Neutral
Formula: C₁₉H₁₀F₄N₂O

SMILES:

Fc1ccc(Oc2ncc(cc2C#N)-c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C19H10F4N2O/c20-16-4-6-17(7-5-16)26-18-13(10-24)8-14(11-25-18)12-2-1-3-15(9-12)19(21,22)23/h1-9,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4979 kcal/mol

Physical Properties
Molecular Weight: 358.294 g/mol	logS: -6.34955	SlogP: 5.88198	Reactive groups: 0

Topological Properties
Globularity: 0.0443263	Sterimol/B1: 3.54424	Sterimol/B2: 3.66152	Sterimol/B3: 5.51131
Sterimol/B4: 6.07816	Sterimol/L: 15.5531

Surface and Volume Properties
Accessible surface: 579.859	Positive charged surface: 234.704	Negative charged surface: 334.084	Volume: 300.75
Hydrophobic surface: 392.558	Hydrophilic surface: 187.301

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

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Ions/Tautomers related molecules: no related molecules available.