MMsINC Database Search


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MMsINC code: MMs00058960

Type: Neutral
Formula: C₉H₇BrN₂

SMILES:

Brc1ccccc1-c1n[nH]cc1

InChI:

InChI=1/C9H7BrN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9415 kcal/mol

Physical Properties
Molecular Weight: 223.073 g/mol	logS: -3.30649	SlogP: 2.8392	Reactive groups: 0

Topological Properties
Globularity: 3.27144e-07	Sterimol/B1: 2.1632	Sterimol/B2: 2.1688	Sterimol/B3: 2.44223
Sterimol/B4: 6.31282	Sterimol/L: 11.3438

Surface and Volume Properties
Accessible surface: 364.833	Positive charged surface: 160.789	Negative charged surface: 204.043	Volume: 174.75
Hydrophobic surface: 286.472	Hydrophilic surface: 78.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.