MMsINC Database Search


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MMsINC code: MMs01645879

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₄

SMILES:

FC(F)(F)c1cc(N(C(=O)COc2ccccc2[N+](=O)[O-])CCC#N)ccc1

InChI:

InChI=1/C18H14F3N3O4/c19-18(20,21)13-5-3-6-14(11-13)23(10-4-9-22)17(25)12-28-16-8-2-1-7-15(16)24(26)27/h1-3,5-8,11H,4,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.877 kcal/mol

Physical Properties
Molecular Weight: 393.321 g/mol	logS: -5.43177	SlogP: 4.25078	Reactive groups: 0

Topological Properties
Globularity: 0.0829313	Sterimol/B1: 4.01743	Sterimol/B2: 4.36994	Sterimol/B3: 5.74096
Sterimol/B4: 6.94528	Sterimol/L: 16.4196

Surface and Volume Properties
Accessible surface: 614.878	Positive charged surface: 258.591	Negative charged surface: 356.288	Volume: 326.625
Hydrophobic surface: 330.005	Hydrophilic surface: 284.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.