MMsINC Database Search


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

MMsINC code: MMs00522498

Type: Neutral
Formula: C₁₃H₁₂F₃N₃O

SMILES:

FC(F)(F)c1ccc(NC(=O)c2n(ncc2)CC)cc1

InChI:

InChI=1/C13H12F3N3O/c1-2-19-11(7-8-17-19)12(20)18-10-5-3-9(4-6-10)13(14,15)16/h3-8H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1093 kcal/mol

Physical Properties
Molecular Weight: 283.253 g/mol	logS: -3.2216	SlogP: 3.752	Reactive groups: 0

Topological Properties
Globularity: 0.0304971	Sterimol/B1: 2.14643	Sterimol/B2: 2.53727	Sterimol/B3: 3.34453
Sterimol/B4: 6.60117	Sterimol/L: 14.0472

Surface and Volume Properties
Accessible surface: 481.757	Positive charged surface: 246.992	Negative charged surface: 234.765	Volume: 240.5
Hydrophobic surface: 306.718	Hydrophilic surface: 175.039

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.