MMsINC Database Search


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MMsINC code: MMs00607852

Type: Neutral
Formula: C₁₃H₈BrCl₂NO

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)ccc2)c(Cl)cc1

InChI:

InChI=1/C13H8BrCl2NO/c14-8-4-5-12(16)11(6-8)13(18)17-10-3-1-2-9(15)7-10/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0439 kcal/mol

Physical Properties
Molecular Weight: 345.023 g/mol	logS: -5.91384	SlogP: 5.0082	Reactive groups: 0

Topological Properties
Globularity: 0.0167286	Sterimol/B1: 2.27808	Sterimol/B2: 3.28154	Sterimol/B3: 3.91992
Sterimol/B4: 6.11572	Sterimol/L: 14.2599

Surface and Volume Properties
Accessible surface: 495.565	Positive charged surface: 159.291	Negative charged surface: 336.274	Volume: 256.125
Hydrophobic surface: 467.696	Hydrophilic surface: 27.869

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.