MMsINC Database Search


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MMsINC code: MMs02171290

Type: Neutral
Formula: C₂₀H₁₃F₃N₂O₂

SMILES:

FC(F)(F)Oc1ccc(-n2cccc2\C=C\2/c3c(NC/2=O)cccc3)cc1

InChI:

InChI=1/C20H13F3N2O2/c21-20(22,23)27-15-9-7-13(8-10-15)25-11-3-4-14(25)12-17-16-5-1-2-6-18(16)24-19(17)26/h1-12H,(H,24,26)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.575 kcal/mol

Physical Properties
Molecular Weight: 370.33 g/mol	logS: -5.49602	SlogP: 5.2885	Reactive groups: 0

Topological Properties
Globularity: 0.239178	Sterimol/B1: 2.5554	Sterimol/B2: 4.27824	Sterimol/B3: 5.20232
Sterimol/B4: 8.92349	Sterimol/L: 13.4867

Surface and Volume Properties
Accessible surface: 561.206	Positive charged surface: 264.048	Negative charged surface: 297.158	Volume: 316.75
Hydrophobic surface: 381.98	Hydrophilic surface: 179.226

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.