MMsINC Database Search


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MMsINC code: MMs01536220

Type: Ionized
Formula: C₉H₄Br₂NO₂-

SMILES:

Brc1cc2c([nH]cc2C(=O)[O-])cc1Br

InChI:

InChI=1/C9H5Br2NO2/c10-6-1-4-5(9(13)14)3-12-8(4)2-7(6)11/h1-3,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1512 kcal/mol

Physical Properties
Molecular Weight: 317.944 g/mol	logS: -4.08541	SlogP: 2.0564	Reactive groups: 0

Topological Properties
Globularity: 1.31698e-08	Sterimol/B1: 2.16577	Sterimol/B2: 2.16653	Sterimol/B3: 3.41354
Sterimol/B4: 5.54583	Sterimol/L: 12.2223

Surface and Volume Properties
Accessible surface: 401.733	Positive charged surface: 104.815	Negative charged surface: 290.832	Volume: 199.5
Hydrophobic surface: 260.704	Hydrophilic surface: 141.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01536219
ENAMINE-ZINC04219119