MMsINC Database Search


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MMsINC code: MMs02879400

Type: Ionized
Formula: C₉H₈Br₂NO₂-

SMILES:

BrC(C(Br)C(=O)[O-])c1ccccc1N

InChI:

InChI=1/C9H9Br2NO2/c10-7(8(11)9(13)14)5-3-1-2-4-6(5)12/h1-4,7-8H,12H2,(H,13,14)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.83 kcal/mol

Physical Properties
Molecular Weight: 321.976 g/mol	logS: -3.52267	SlogP: 1.7336	Reactive groups: 1

Topological Properties
Globularity: 0.0991705	Sterimol/B1: 2.52838	Sterimol/B2: 4.49604	Sterimol/B3: 4.5306
Sterimol/B4: 6.04594	Sterimol/L: 11.8224

Surface and Volume Properties
Accessible surface: 413.595	Positive charged surface: 137.684	Negative charged surface: 275.91	Volume: 214.5
Hydrophobic surface: 146.095	Hydrophilic surface: 267.5

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

search links for this molecule:

Parent related molecule:

MMs02879399
PUBCHEM-ZINC02168003