MMsINC Database Search


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MMsINC code: MMs02894045

Type: Neutral
Formula: C₂₀H₁₇F₃N₃O₂+

SMILES:

FC(F)(F)c1cc(NC(=O)C[n+]2ccc(nc2)-c2ccccc2OC)ccc1

InChI:

InChI=1/C20H16F3N3O2/c1-28-18-8-3-2-7-16(18)17-9-10-26(13-24-17)12-19(27)25-15-6-4-5-14(11-15)20(21,22)23/h2-11,13H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.325 kcal/mol

Physical Properties
Molecular Weight: 388.369 g/mol	logS: -5.6559	SlogP: 4.2801	Reactive groups: 0

Topological Properties
Globularity: 0.069491	Sterimol/B1: 2.27208	Sterimol/B2: 3.68144	Sterimol/B3: 4.47723
Sterimol/B4: 6.89185	Sterimol/L: 19.2553

Surface and Volume Properties
Accessible surface: 638.729	Positive charged surface: 372.998	Negative charged surface: 260.035	Volume: 341.625
Hydrophobic surface: 447.241	Hydrophilic surface: 191.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.