MMsINC Database Search


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

MMsINC code: MMs03569792

Type: Neutral
Formula: C₁₃H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCC(NC(=O)C)CC1

InChI:

InChI=1/C13H16F3N3O/c1-9(20)18-11-4-6-19(7-5-11)12-3-2-10(8-17-12)13(14,15)16/h2-3,8,11H,4-7H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3417 kcal/mol

Physical Properties
Molecular Weight: 287.285 g/mol	logS: -2.15427	SlogP: 2.5168	Reactive groups: 0

Topological Properties
Globularity: 0.0401279	Sterimol/B1: 3.25017	Sterimol/B2: 3.30896	Sterimol/B3: 3.34803
Sterimol/B4: 4.06345	Sterimol/L: 16.2752

Surface and Volume Properties
Accessible surface: 497.154	Positive charged surface: 295.903	Negative charged surface: 201.25	Volume: 248
Hydrophobic surface: 321.951	Hydrophilic surface: 175.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.