MMsINC Database Search


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MMsINC code: MMs01266885

Type: Neutral
Formula: C₁₇H₁₂F₃N₃O₄

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1cc3OCOc3cc1)N(CC)C(=O)NC2=O

InChI:

InChI=1/C17H12F3N3O4/c1-2-23-14-13(15(24)22-16(23)25)9(17(18,19)20)6-10(21-14)8-3-4-11-12(5-8)27-7-26-11/h3-6H,2,7H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5244 kcal/mol

Physical Properties
Molecular Weight: 379.294 g/mol	logS: -4.61907	SlogP: 3.4973	Reactive groups: 0

Topological Properties
Globularity: 0.0307801	Sterimol/B1: 2.07151	Sterimol/B2: 2.44323	Sterimol/B3: 3.46278
Sterimol/B4: 9.29949	Sterimol/L: 15.0103

Surface and Volume Properties
Accessible surface: 544.554	Positive charged surface: 287.116	Negative charged surface: 251.66	Volume: 297.25
Hydrophobic surface: 265.297	Hydrophilic surface: 279.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.