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MMsINC code: MMs01589181

Type: Neutral
Formula: C₁₅H₁₁F₃N₃O₃-

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C\c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C15H12F3N3O3/c16-15(17,18)11-3-6-13(19-8-11)21-20-7-10-1-4-12(5-2-10)24-9-14(22)23/h1-8H,9H2,(H,19,21)(H,22,23)/p-1/b20-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0497 kcal/mol

Physical Properties
Molecular Weight: 338.265 g/mol	logS: -3.42325	SlogP: 1.9866	Reactive groups: 0

Topological Properties
Globularity: 0.0080555	Sterimol/B1: 2.55405	Sterimol/B2: 2.95069	Sterimol/B3: 2.95563
Sterimol/B4: 6.50785	Sterimol/L: 19.1245

Surface and Volume Properties
Accessible surface: 570.75	Positive charged surface: 270.39	Negative charged surface: 300.36	Volume: 278.625
Hydrophobic surface: 297.47	Hydrophilic surface: 273.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01589182
ENAMINE-ZINC05119804