MMsINC Database Search


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MMsINC code: MMs02124788

Type: Neutral
Formula: C₁₉H₁₁F₅N₂O₂

SMILES:

Fc1cc(F)ccc1NC(=O)c1cc(Oc2cc(ccc2)C(F)(F)F)ncc1

InChI:

InChI=1/C19H11F5N2O2/c20-13-4-5-16(15(21)10-13)26-18(27)11-6-7-25-17(8-11)28-14-3-1-2-12(9-14)19(22,23)24/h1-10H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4569 kcal/mol

Physical Properties
Molecular Weight: 394.299 g/mol	logS: -5.83721	SlogP: 5.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0515949	Sterimol/B1: 2.27645	Sterimol/B2: 2.62498	Sterimol/B3: 5.15983
Sterimol/B4: 5.71835	Sterimol/L: 18.9343

Surface and Volume Properties
Accessible surface: 593.371	Positive charged surface: 258.288	Negative charged surface: 335.083	Volume: 313.75
Hydrophobic surface: 451.549	Hydrophilic surface: 141.822

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.