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MMsINC code: MMs02407033

Type: Neutral
Formula: C₁₁H₁₀Br₂N₂O₅

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)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.015 kcal/mol

Physical Properties
Molecular Weight: 410.018 g/mol	logS: -4.72057	SlogP: 3.29312	Reactive groups: 1

Topological Properties
Globularity: 0.0388339	Sterimol/B1: 1.98284	Sterimol/B2: 2.95622	Sterimol/B3: 4.37154
Sterimol/B4: 6.91111	Sterimol/L: 15.7412

Surface and Volume Properties
Accessible surface: 510.163	Positive charged surface: 185.602	Negative charged surface: 324.561	Volume: 267
Hydrophobic surface: 196.992	Hydrophilic surface: 313.171

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02407034
NCID-ZINC04800059