MMsINC Database Search


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

MMsINC code: MMs01294801

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O₂

SMILES:

FC(F)(F)C1(O)N(NC=C1)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H10F3N3O2/c14-13(15,16)12(21)5-6-18-19(12)11(20)9-7-17-10-4-2-1-3-8(9)10/h1-7,17-18,21H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.424 kcal/mol

Physical Properties
Molecular Weight: 297.236 g/mol	logS: -2.77003	SlogP: 2.3128	Reactive groups: 0

Topological Properties
Globularity: 0.049521	Sterimol/B1: 2.49531	Sterimol/B2: 3.20482	Sterimol/B3: 3.59583
Sterimol/B4: 5.96693	Sterimol/L: 13.7543

Surface and Volume Properties
Accessible surface: 460.379	Positive charged surface: 198.65	Negative charged surface: 255.982	Volume: 237.125
Hydrophobic surface: 249.519	Hydrophilic surface: 210.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.