MMsINC Database Search


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MMsINC code: MMs01743593

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N\N=C\c1ccccc1O

InChI:

InChI=1/C15H11F3N2O2/c16-15(17,18)12-6-3-5-10(8-12)14(22)20-19-9-11-4-1-2-7-13(11)21/h1-9,21H,(H,20,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.317 kcal/mol

Physical Properties
Molecular Weight: 308.259 g/mol	logS: -4.23275	SlogP: 3.4864	Reactive groups: 0

Topological Properties
Globularity: 0.00509725	Sterimol/B1: 2.60642	Sterimol/B2: 2.66891	Sterimol/B3: 3.65405
Sterimol/B4: 4.81092	Sterimol/L: 17.4504

Surface and Volume Properties
Accessible surface: 526.706	Positive charged surface: 239.66	Negative charged surface: 287.046	Volume: 260.125
Hydrophobic surface: 317.664	Hydrophilic surface: 209.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.