MMsINC Database Search


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

MMsINC code: MMs02293738

Type: Neutral
Formula: C₁₇H₁₀BrF₃N₂O

SMILES:

Brc1cc2-c3[nH]c4c(cc(cc4)C(F)(F)F)c3CC(=O)Nc2cc1

InChI:

InChI=1/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.976 kcal/mol

Physical Properties
Molecular Weight: 395.178 g/mol	logS: -6.60286	SlogP: 5.42227	Reactive groups: 0

Topological Properties
Globularity: 0.0410786	Sterimol/B1: 2.50159	Sterimol/B2: 3.53664	Sterimol/B3: 3.89735
Sterimol/B4: 6.64405	Sterimol/L: 15.1878

Surface and Volume Properties
Accessible surface: 538.145	Positive charged surface: 190.438	Negative charged surface: 341.896	Volume: 289
Hydrophobic surface: 345.753	Hydrophilic surface: 192.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.