MMsINC Database Search


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MMsINC code: MMs00683095

Type: Neutral
Formula: C₁₄H₁₀BrCl₂NO₂

SMILES:

Brc1cc(C(=O)Nc2ccc(Cl)cc2Cl)c(OC)cc1

InChI:

InChI=1/C14H10BrCl2NO2/c1-20-13-5-2-8(15)6-10(13)14(19)18-12-4-3-9(16)7-11(12)17/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1855 kcal/mol

Physical Properties
Molecular Weight: 375.049 g/mol	logS: -5.96422	SlogP: 5.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0220141	Sterimol/B1: 2.5216	Sterimol/B2: 2.70011	Sterimol/B3: 3.04703
Sterimol/B4: 8.90989	Sterimol/L: 15.1187

Surface and Volume Properties
Accessible surface: 539.691	Positive charged surface: 216.794	Negative charged surface: 322.898	Volume: 281.375
Hydrophobic surface: 509.795	Hydrophilic surface: 29.896

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

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Ions/Tautomers related molecules: no related molecules available.