MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01589182

Type: Tautomer
Formula: C₁₅H₁₂F₃N₃O₃

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)/b20-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9483 kcal/mol

Physical Properties
Molecular Weight: 339.273 g/mol	logS: -3.1628	SlogP: 3.3213	Reactive groups: 0

Topological Properties
Globularity: 0.00506054	Sterimol/B1: 2.37541	Sterimol/B2: 2.54579	Sterimol/B3: 2.81307
Sterimol/B4: 7.22898	Sterimol/L: 18.7631

Surface and Volume Properties
Accessible surface: 575.097	Positive charged surface: 295.505	Negative charged surface: 279.592	Volume: 282.25
Hydrophobic surface: 298.425	Hydrophilic surface: 276.672

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01589181
ENAMINE-ZINC05119804