MMsINC Database Search


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MMsINC code: MMs00006436

Type: Ionized
Formula: C₆H₄BrN₂O₂-

SMILES:

Brc1cc(C(=O)[O-])c(nc1)N

InChI:

InChI=1/C6H5BrN2O2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H2,8,9)(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.07718 kcal/mol

Physical Properties
Molecular Weight: 216.014 g/mol	logS: -1.47912	SlogP: -0.2102	Reactive groups: 0

Topological Properties
Globularity: 1.39474e-08	Sterimol/B1: 2.16577	Sterimol/B2: 2.16623	Sterimol/B3: 3.44521
Sterimol/B4: 4.78435	Sterimol/L: 10.4793

Surface and Volume Properties
Accessible surface: 326.177	Positive charged surface: 130.12	Negative charged surface: 196.057	Volume: 147.125
Hydrophobic surface: 165.188	Hydrophilic surface: 160.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00006435
ACROSORGANICS-ZINC00167541