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PUBCHEM-ZINC00480666

MMsINC code: MMs02689692

Type: Ionized
Formula: C₆H₂Br₂NO₂-

SMILES:

Brc1cc(cnc1Br)C(=O)[O-]

InChI:

InChI=1/C6H3Br2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/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)=21.7861 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: 7.85771e-09	Sterimol/B1: 2.16593	Sterimol/B2: 2.16617	Sterimol/B3: 3.31329
Sterimol/B4: 4.66248	Sterimol/L: 10.7475

Surface and Volume Properties
Accessible surface: 348.694	Positive charged surface: 83.5274	Negative charged surface: 265.167	Volume: 163.75
Hydrophobic surface: 240.45	Hydrophilic surface: 108.244

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:

MMs02689691
PUBCHEM-ZINC00480666