MMsINC Database Search


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

MMsINC code: MMs03227775

Type: Neutral
Formula: C₁₀H₁₁F₃N₂O₂

SMILES:

FC(F)(F)C(O)(C(=O)N)c1ccc(NC)cc1

InChI:

InChI=1/C10H11F3N2O2/c1-15-7-4-2-6(3-5-7)9(17,8(14)16)10(11,12)13/h2-5,15,17H,1H3,(H2,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5882 kcal/mol

Physical Properties
Molecular Weight: 248.204 g/mol	logS: -2.31391	SlogP: 1.6949	Reactive groups: 1

Topological Properties
Globularity: 0.112093	Sterimol/B1: 2.72611	Sterimol/B2: 3.22927	Sterimol/B3: 4.31935
Sterimol/B4: 4.7344	Sterimol/L: 12.7519

Surface and Volume Properties
Accessible surface: 408.173	Positive charged surface: 234.622	Negative charged surface: 173.551	Volume: 199.25
Hydrophobic surface: 183.651	Hydrophilic surface: 224.522

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.