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MMsINC code: MMs01976372

Type: Ionized
Formula: C₁₇H₁₁F₃N₃O₂-

SMILES:

FC(F)(F)c1nc(NC(C(=O)[O-])c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C17H12F3N3O2/c18-17(19,20)16-21-12-9-5-4-8-11(12)14(23-16)22-13(15(24)25)10-6-2-1-3-7-10/h1-9,13H,(H,24,25)(H,21,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.685 kcal/mol

Physical Properties
Molecular Weight: 346.288 g/mol	logS: -5.1547	SlogP: 2.9587	Reactive groups: 0

Topological Properties
Globularity: 0.0722623	Sterimol/B1: 2.80296	Sterimol/B2: 4.88313	Sterimol/B3: 4.92887
Sterimol/B4: 6.39413	Sterimol/L: 14.6161

Surface and Volume Properties
Accessible surface: 546.431	Positive charged surface: 218.104	Negative charged surface: 324.421	Volume: 289.875
Hydrophobic surface: 329.633	Hydrophilic surface: 216.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01976371
IFLAB-ZINC00151342