MMsINC Database Search


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MMsINC code: MMs00508787

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C18H14F3N3O3/c1-27-16(26)11-6-2-3-7-12(11)22-15(25)10-24-14-9-5-4-8-13(14)23-17(24)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2786 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -4.96512	SlogP: 4.0583	Reactive groups: 0

Topological Properties
Globularity: 0.136848	Sterimol/B1: 2.24718	Sterimol/B2: 3.57034	Sterimol/B3: 4.8903
Sterimol/B4: 7.88267	Sterimol/L: 15.3154

Surface and Volume Properties
Accessible surface: 585.438	Positive charged surface: 315.972	Negative charged surface: 269.466	Volume: 317.375
Hydrophobic surface: 417.39	Hydrophilic surface: 168.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.