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MAYBRIDGE-ZINC04287785

MMsINC code: MMs02162969

Type: Ionized
Formula: C₆H₂Br₂NO₂-

SMILES:

Brc1ncc(Br)cc1C(=O)[O-]

InChI:

InChI=1/C6H3Br2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 279.895 g/mol	logS: -2.84863	SlogP: 0.9701	Reactive groups: 0

Topological Properties
Globularity: 0.0359619	Sterimol/B1: 2.70973	Sterimol/B2: 2.71451	Sterimol/B3: 2.90489
Sterimol/B4: 5.77537	Sterimol/L: 9.95862

Surface and Volume Properties
Accessible surface: 352.186	Positive charged surface: 78.0787	Negative charged surface: 274.108	Volume: 161.625
Hydrophobic surface: 253.1	Hydrophilic surface: 99.086

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

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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Parent related molecule:

MMs02162968
MAYBRIDGE-ZINC04287785