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ALFAAESAR-ZINC03866429

MMsINC code: MMs00024349

Type: Ionized
Formula: C₆H₃BrNO₂-

SMILES:

Brc1nccc(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7604 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 200.999 g/mol	logS: -1.75824	SlogP: 0.2076	Reactive groups: 0

Topological Properties
Globularity: 1.60346e-08	Sterimol/B1: 2.16564	Sterimol/B2: 2.16636	Sterimol/B3: 2.77302
Sterimol/B4: 5.5154	Sterimol/L: 9.88983

Surface and Volume Properties
Accessible surface: 313.894	Positive charged surface: 103.162	Negative charged surface: 210.732	Volume: 136.75
Hydrophobic surface: 204.355	Hydrophilic surface: 109.539

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00024348
ALFAAESAR-ZINC03866429