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MMsINC code: MMs01185397

Type: Ionized
Formula: C₁₉H₁₅F₃N₃O₃-

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC)C(=O)[O-]

InChI:

InChI=1/C19H16F3N3O3/c1-2-25-15-7-6-12(18(27)28)9-14(15)24-16(25)10-23-17(26)11-4-3-5-13(8-11)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2583 kcal/mol

Physical Properties
Molecular Weight: 390.341 g/mol	logS: -5.05805	SlogP: 3.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0248492	Sterimol/B1: 2.08854	Sterimol/B2: 2.54378	Sterimol/B3: 3.97473
Sterimol/B4: 9.75101	Sterimol/L: 17.8047

Surface and Volume Properties
Accessible surface: 625.45	Positive charged surface: 281.453	Negative charged surface: 343.997	Volume: 331.375
Hydrophobic surface: 346.245	Hydrophilic surface: 279.205

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:

MMs01185396
COMGENEX-ZINC06690129