MMsINC Database Search


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MMsINC code: MMs02258520

Type: Neutral
Formula: C₁₃H₇Br₄NO₂

SMILES:

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

InChI:

InChI=1/C13H7Br4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)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)=76.8737 kcal/mol

Physical Properties
Molecular Weight: 528.82 g/mol	logS: -7.35448	SlogP: 5.6945	Reactive groups: 0

Topological Properties
Globularity: 0.0162102	Sterimol/B1: 2.50973	Sterimol/B2: 3.31019	Sterimol/B3: 3.96732
Sterimol/B4: 6.33671	Sterimol/L: 16.1282

Surface and Volume Properties
Accessible surface: 570.214	Positive charged surface: 138.45	Negative charged surface: 431.764	Volume: 313
Hydrophobic surface: 504.8	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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.