MMsINC Database Search


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

MMsINC code: MMs02753180

Type: Neutral
Formula: C₁₆H₈BrCl₂NO₂

SMILES:

Brc1cc2c(nc(cc2C(O)=O)-c2cc(Cl)c(Cl)cc2)cc1

InChI:

InChI=1/C16H8BrCl2NO2/c17-9-2-4-14-10(6-9)11(16(21)22)7-15(20-14)8-1-3-12(18)13(19)5-8/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2378 kcal/mol

Physical Properties
Molecular Weight: 397.055 g/mol	logS: -6.89697	SlogP: 5.6693	Reactive groups: 0

Topological Properties
Globularity: 9.86158e-05	Sterimol/B1: 2.16199	Sterimol/B2: 2.17001	Sterimol/B3: 3.27289
Sterimol/B4: 7.4308	Sterimol/L: 16.9116

Surface and Volume Properties
Accessible surface: 543.896	Positive charged surface: 172.247	Negative charged surface: 360.577	Volume: 295.25
Hydrophobic surface: 435.747	Hydrophilic surface: 108.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02753181
PUBCHEM-ZINC00999570