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MMsINC code: MMs00102184

Type: Tautomer
Formula: C₁₃H₁₀BrN₂+

SMILES:

Brc1cc(ccc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C13H9BrN2/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7164 kcal/mol

Physical Properties
Molecular Weight: 274.141 g/mol	logS: -5.55624	SlogP: 3.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0177225	Sterimol/B1: 2.68726	Sterimol/B2: 2.82079	Sterimol/B3: 3.26516
Sterimol/B4: 5.39127	Sterimol/L: 13.7506

Surface and Volume Properties
Accessible surface: 448.524	Positive charged surface: 219.467	Negative charged surface: 229.057	Volume: 229.5
Hydrophobic surface: 383.6	Hydrophilic surface: 64.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00102183
ASINEX-ZINC00262394