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MMsINC code: MMs03141735

Type: Neutral
Formula: C₁₆H₉Br₂NO₂

SMILES:

Brc1ccccc1-c1nc2c(cc(Br)cc2)c(c1)C(O)=O

InChI:

InChI=1/C16H9Br2NO2/c17-9-5-6-14-11(7-9)12(16(20)21)8-15(19-14)10-3-1-2-4-13(10)18/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4333 kcal/mol

Physical Properties
Molecular Weight: 407.061 g/mol	logS: -6.51878	SlogP: 5.125	Reactive groups: 0

Topological Properties
Globularity: 0.000103254	Sterimol/B1: 2.15515	Sterimol/B2: 2.18717	Sterimol/B3: 5.08248
Sterimol/B4: 6.01662	Sterimol/L: 15.692

Surface and Volume Properties
Accessible surface: 516.419	Positive charged surface: 182.57	Negative charged surface: 322.778	Volume: 290.5
Hydrophobic surface: 414.69	Hydrophilic surface: 101.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03141736
PUBCHEM-ZINC04614576