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IFLAB-ZINC00151254

MMsINC code: MMs01976347

Type: Neutral
Formula: C₆H₄BrNO₂

SMILES:

Brc1ncccc1C(O)=O

InChI:

InChI=1/C6H4BrNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7854 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 202.007 g/mol	logS: -1.49779	SlogP: 1.5423	Reactive groups: 0

Topological Properties
Globularity: 2.80985e-07	Sterimol/B1: 2.16448	Sterimol/B2: 2.16752	Sterimol/B3: 2.55414
Sterimol/B4: 6.07996	Sterimol/L: 9.66433

Surface and Volume Properties
Accessible surface: 313.518	Positive charged surface: 148.283	Negative charged surface: 165.234	Volume: 137
Hydrophobic surface: 212.478	Hydrophilic surface: 101.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01976348
IFLAB-ZINC00151254