MMsINC Database Search


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MMsINC code: MMs01078925

Type: Neutral
Formula: C₁₃H₇Br₂Cl₂NO₂

SMILES:

Brc1cc(Br)cc(C(=O)Nc2cc(Cl)c(Cl)cc2)c1O

InChI:

InChI=1/C13H7Br2Cl2NO2/c14-6-3-8(12(19)9(15)4-6)13(20)18-7-1-2-10(16)11(17)5-7/h1-5,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0679 kcal/mol

Physical Properties
Molecular Weight: 439.918 g/mol	logS: -6.64228	SlogP: 5.4763	Reactive groups: 0

Topological Properties
Globularity: 0.0161625	Sterimol/B1: 2.50355	Sterimol/B2: 3.1653	Sterimol/B3: 3.99932
Sterimol/B4: 6.07945	Sterimol/L: 15.8615

Surface and Volume Properties
Accessible surface: 546.324	Positive charged surface: 145.661	Negative charged surface: 400.664	Volume: 289.625
Hydrophobic surface: 480.91	Hydrophilic surface: 65.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.