MMsINC Database Search


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MMsINC code: MMs01582400

Type: Neutral
Formula: C₂₀H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccccc1\C=C(/C(=O)c1c2c([nH]c1C)cccc2)\C#N

InChI:

InChI=1/C20H13F3N2O/c1-12-18(15-7-3-5-9-17(15)25-12)19(26)14(11-24)10-13-6-2-4-8-16(13)20(21,22)23/h2-10,25H,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8048 kcal/mol

Physical Properties
Molecular Weight: 354.331 g/mol	logS: -6.01031	SlogP: 5.5965	Reactive groups: 1

Topological Properties
Globularity: 0.101585	Sterimol/B1: 2.21149	Sterimol/B2: 3.22804	Sterimol/B3: 4.95463
Sterimol/B4: 7.74717	Sterimol/L: 15.2806

Surface and Volume Properties
Accessible surface: 572.105	Positive charged surface: 235.239	Negative charged surface: 333.985	Volume: 311.875
Hydrophobic surface: 383.204	Hydrophilic surface: 188.901

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.