MMsINC Database Search


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MMsINC code: MMs00221085

Type: Neutral
Formula: C₁₅H₁₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N\N=C\c1ccc(O)cc1

InChI:

InChI=1/C15H11F3N2O2/c16-15(17,18)12-3-1-2-11(8-12)14(22)20-19-9-10-4-6-13(21)7-5-10/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)=91.5199 kcal/mol

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

Topological Properties
Globularity: 0.00462894	Sterimol/B1: 2.23577	Sterimol/B2: 2.54405	Sterimol/B3: 2.78502
Sterimol/B4: 5.9093	Sterimol/L: 17.896

Surface and Volume Properties
Accessible surface: 524.147	Positive charged surface: 234.601	Negative charged surface: 289.546	Volume: 259.25
Hydrophobic surface: 296.142	Hydrophilic surface: 228.005

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.