MMsINC Database Search


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MMsINC code: MMs02321728

Type: Ionized
Formula: C₇H₅BrNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(O)cc1N

InChI:

InChI=1/C7H6BrNO3/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2,10H,9H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7461 kcal/mol

Physical Properties
Molecular Weight: 231.025 g/mol	logS: -2.06405	SlogP: 0.1004	Reactive groups: 0

Topological Properties
Globularity: 1.68526e-08	Sterimol/B1: 2.1657	Sterimol/B2: 2.16629	Sterimol/B3: 3.42948
Sterimol/B4: 5.23143	Sterimol/L: 10.07

Surface and Volume Properties
Accessible surface: 342.963	Positive charged surface: 129.197	Negative charged surface: 213.765	Volume: 157
Hydrophobic surface: 176.904	Hydrophilic surface: 166.059

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02321727
NCID-ZINC01689166