MMsINC Database Search


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MMsINC code: MMs03783182

Type: Ionized
Formula: C₁₈H₉F₃N₃O₃-

SMILES:

Fc1cc(F)ccc1N1C=C(C(=O)[O-])C(=O)c2cc(F)c(NCC#N)cc12

InChI:

InChI=1/C18H10F3N3O3/c19-9-1-2-15(13(21)5-9)24-8-11(18(26)27)17(25)10-6-12(20)14(7-16(10)24)23-4-3-22/h1-2,5-8,23H,4H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3175 kcal/mol

Physical Properties
Molecular Weight: 372.282 g/mol	logS: -5.18712	SlogP: 2.00758	Reactive groups: 1

Topological Properties
Globularity: 0.0744248	Sterimol/B1: 2.32808	Sterimol/B2: 3.48936	Sterimol/B3: 4.47219
Sterimol/B4: 9.38556	Sterimol/L: 15.4156

Surface and Volume Properties
Accessible surface: 561.859	Positive charged surface: 242.463	Negative charged surface: 319.396	Volume: 303.125
Hydrophobic surface: 326.495	Hydrophilic surface: 235.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03783181
PUBCHEM-ZINC06525184