MMsINC Database Search


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MMsINC code: MMs02956280

Type: Neutral
Formula: C₁₆H₉Br₂NO₃

SMILES:

Brc1ccc(cc1)C(=O)CN1c2c(cc(Br)cc2)C(=O)C1=O

InChI:

InChI=1/C16H9Br2NO3/c17-10-3-1-9(2-4-10)14(20)8-19-13-6-5-11(18)7-12(13)15(21)16(19)22/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1711 kcal/mol

Physical Properties
Molecular Weight: 423.06 g/mol	logS: -6.21476	SlogP: 3.6238	Reactive groups: 0

Topological Properties
Globularity: 0.086692	Sterimol/B1: 2.46517	Sterimol/B2: 4.55128	Sterimol/B3: 4.98358
Sterimol/B4: 5.14357	Sterimol/L: 17.3562

Surface and Volume Properties
Accessible surface: 551.726	Positive charged surface: 178.956	Negative charged surface: 372.77	Volume: 302.25
Hydrophobic surface: 434.009	Hydrophilic surface: 117.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.