MMsINC Database Search


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MMsINC code: MMs00006435

Type: Neutral
Formula: C₆H₅BrN₂O₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.256 kcal/mol

Physical Properties
Molecular Weight: 217.022 g/mol	logS: -1.21867	SlogP: 1.1245	Reactive groups: 0

Topological Properties
Globularity: 0.000744493	Sterimol/B1: 2.16361	Sterimol/B2: 2.16839	Sterimol/B3: 2.93923
Sterimol/B4: 5.50786	Sterimol/L: 9.9852

Surface and Volume Properties
Accessible surface: 334.834	Positive charged surface: 167.887	Negative charged surface: 166.947	Volume: 150.625
Hydrophobic surface: 167.079	Hydrophilic surface: 167.755

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00006436
ACROSORGANICS-ZINC00167541