MMsINC Database Search


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MMsINC code: MMs02220606

Type: Ionized
Formula: C₉H₆Br₂NO₄-

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)/p-1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1219 kcal/mol

Physical Properties
Molecular Weight: 351.958 g/mol	logS: -4.59202	SlogP: 2.0596	Reactive groups: 1

Topological Properties
Globularity: 0.118587	Sterimol/B1: 2.53086	Sterimol/B2: 4.46742	Sterimol/B3: 4.54999
Sterimol/B4: 6.46769	Sterimol/L: 11.8195

Surface and Volume Properties
Accessible surface: 422.608	Positive charged surface: 94.9371	Negative charged surface: 327.67	Volume: 222
Hydrophobic surface: 142.746	Hydrophilic surface: 279.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02220605
NCID-ZINC01557414