MMsINC Database Search


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MMsINC code: MMs00052193

Type: Neutral
Formula: C₉H₇BrN₂

SMILES:

Brc1cc(ccc1)-c1[nH]ncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4928 kcal/mol

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

Topological Properties
Globularity: 1.24348e-06	Sterimol/B1: 2.1631	Sterimol/B2: 2.1689	Sterimol/B3: 2.49445
Sterimol/B4: 6.23093	Sterimol/L: 11.348

Surface and Volume Properties
Accessible surface: 364.64	Positive charged surface: 157.871	Negative charged surface: 206.769	Volume: 176
Hydrophobic surface: 306.487	Hydrophilic surface: 58.153

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.