MMsINC Database Search


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MMsINC code: MMs01362163

Type: Neutral
Formula: C₁₇H₁₁F₃N₂O₂

SMILES:

Fc1ccccc1NC(=O)\C(=C\c1ccccc1OC(F)F)\C#N

InChI:

InChI=1/C17H11F3N2O2/c18-13-6-2-3-7-14(13)22-16(23)12(10-21)9-11-5-1-4-8-15(11)24-17(19)20/h1-9,17H,(H,22,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.729 kcal/mol

Physical Properties
Molecular Weight: 332.281 g/mol	logS: -4.67688	SlogP: 4.39268	Reactive groups: 0

Topological Properties
Globularity: 0.0348133	Sterimol/B1: 2.41664	Sterimol/B2: 2.73453	Sterimol/B3: 3.96934
Sterimol/B4: 7.18476	Sterimol/L: 16.2058

Surface and Volume Properties
Accessible surface: 540.014	Positive charged surface: 252.903	Negative charged surface: 287.111	Volume: 283
Hydrophobic surface: 370.153	Hydrophilic surface: 169.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.