MMsINC Database Search


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

MMsINC code: MMs01712658

Type: Neutral
Formula: C₁₇H₁₁BrFNO

SMILES:

Brc1cc(\C=C\c2nc3c(cc2)cccc3O)c(F)cc1

InChI:

InChI=1/C17H11BrFNO/c18-13-6-9-15(19)12(10-13)5-8-14-7-4-11-2-1-3-16(21)17(11)20-14/h1-10,21H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1194 kcal/mol

Physical Properties
Molecular Weight: 344.183 g/mol	logS: -5.39704	SlogP: 5.0124	Reactive groups: 0

Topological Properties
Globularity: 0.00135135	Sterimol/B1: 2.12742	Sterimol/B2: 2.29865	Sterimol/B3: 4.11637
Sterimol/B4: 5.08922	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 540.595	Positive charged surface: 225.967	Negative charged surface: 309.092	Volume: 279.25
Hydrophobic surface: 474.235	Hydrophilic surface: 66.36

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.