MMsINC Database Search


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MMsINC code: MMs00847390

Type: Neutral
Formula: C₁₃H₈BrCl₂NO

SMILES:

Brc1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1332 kcal/mol

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

Topological Properties
Globularity: 0.0186765	Sterimol/B1: 2.41259	Sterimol/B2: 3.2851	Sterimol/B3: 4.02241
Sterimol/B4: 5.99524	Sterimol/L: 15.4566

Surface and Volume Properties
Accessible surface: 493.816	Positive charged surface: 156.195	Negative charged surface: 337.622	Volume: 256
Hydrophobic surface: 466.309	Hydrophilic surface: 27.507

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.