MMsINC Database Search


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MMsINC code: MMs02784072

Type: Neutral
Formula: C₁₄H₁₀BrCl₂NO₂

SMILES:

Brc1cc(C(=O)Nc2cc(Cl)ccc2Cl)c(OC)cc1

InChI:

InChI=1/C14H10BrCl2NO2/c1-20-13-5-2-8(15)6-10(13)14(19)18-12-7-9(16)3-4-11(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)=82.2055 kcal/mol

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

Topological Properties
Globularity: 0.0235389	Sterimol/B1: 2.51781	Sterimol/B2: 2.65798	Sterimol/B3: 3.44397
Sterimol/B4: 8.90029	Sterimol/L: 13.9527

Surface and Volume Properties
Accessible surface: 537.37	Positive charged surface: 213.372	Negative charged surface: 323.999	Volume: 284.375
Hydrophobic surface: 507.399	Hydrophilic surface: 29.971

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.