MMsINC Database Search


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

MMsINC code: MMs03168607

Type: Neutral
Formula: C₁₅H₁₄F₃N₅O₃

SMILES:

FC(F)(F)C(=O)NCCc1[nH]c(nc1)N=Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H14F3N5O3/c1-26-12(24)9-2-4-10(5-3-9)22-23-14-20-8-11(21-14)6-7-19-13(25)15(16,17)18/h2-5,8H,6-7H2,1H3,(H,19,25)(H,20,21)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8065 kcal/mol

Physical Properties
Molecular Weight: 369.303 g/mol	logS: -4.30888	SlogP: 3.25257	Reactive groups: 0

Topological Properties
Globularity: 0.0186812	Sterimol/B1: 2.5206	Sterimol/B2: 3.2375	Sterimol/B3: 3.79018
Sterimol/B4: 6.21429	Sterimol/L: 21.4644

Surface and Volume Properties
Accessible surface: 636.001	Positive charged surface: 369.386	Negative charged surface: 266.615	Volume: 301.625
Hydrophobic surface: 370.76	Hydrophilic surface: 265.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

Ions/Tautomers related molecules: no related molecules available.