MMsINC Database Search


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MMsINC code: MMs02220601

Type: Neutral
Formula: C₉H₇Br₂NO₄

SMILES:

BrC(C(Br)C(O)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H7Br2NO4/c10-7(8(11)9(13)14)5-3-1-2-4-6(5)12(15)16/h1-4,7-8H,(H,13,14)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0205 kcal/mol

Physical Properties
Molecular Weight: 352.966 g/mol	logS: -4.33157	SlogP: 3.3943	Reactive groups: 1

Topological Properties
Globularity: 0.0849809	Sterimol/B1: 2.83532	Sterimol/B2: 3.79819	Sterimol/B3: 3.94944
Sterimol/B4: 6.48151	Sterimol/L: 12.1167

Surface and Volume Properties
Accessible surface: 414.632	Positive charged surface: 128.144	Negative charged surface: 286.488	Volume: 219.5
Hydrophobic surface: 145.744	Hydrophilic surface: 268.888

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02220602
NCID-ZINC01557412