MMsINC Database Search


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MMsINC code: MMs00025386

Type: Ionized
Formula: C₂₀H₈Br₂N₂O₉

SMILES:

Brc1c2[o+]c3c(cc([N+](=O)[O-])c(O)c3Br)c(c2cc([N+](=O)[O-])c
1O)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H8Br2N2O9/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14/h1-6H,(H2-,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.734 kcal/mol

Physical Properties
Molecular Weight: 580.097 g/mol	logS: -10.6447	SlogP: 4.6502	Reactive groups: 0

Topological Properties
Globularity: 0.122046	Sterimol/B1: 2.51386	Sterimol/B2: 3.21201	Sterimol/B3: 6.58719
Sterimol/B4: 10.584	Sterimol/L: 15.5545

Surface and Volume Properties
Accessible surface: 635.773	Positive charged surface: 196.656	Negative charged surface: 433.998	Volume: 383.375
Hydrophobic surface: 353.422	Hydrophilic surface: 282.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Parent related molecule:

MMs00025385
ALFAAESAR-ZINC05224938