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MMsINC code: MMs02407034

Type: Ionized
Formula: C₁₁H₉Br₂N₂O₅-

SMILES:

BrC(C(Br)C(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C11H10Br2N2O5/c1-5-4-6(15(19)20)2-3-7(5)14-10(16)8(12)9(13)11(17)18/h2-4,8-9H,1H3,(H,14,16)(H,17,18)/p-1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6907 kcal/mol

Physical Properties
Molecular Weight: 409.01 g/mol	logS: -4.98102	SlogP: 1.95842	Reactive groups: 1

Topological Properties
Globularity: 0.0281282	Sterimol/B1: 2.1494	Sterimol/B2: 2.6232	Sterimol/B3: 3.86924
Sterimol/B4: 6.65701	Sterimol/L: 15.8707

Surface and Volume Properties
Accessible surface: 505.073	Positive charged surface: 154.214	Negative charged surface: 350.859	Volume: 270.25
Hydrophobic surface: 195.059	Hydrophilic surface: 310.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02407033
NCID-ZINC04800059