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MMsINC code: MMs01890353

Type: Neutral
Formula: C₇H₇BrN₃+

SMILES:

Brc1cc2[nH]c([nH+]c2nc1)C

InChI:

InChI=1/C7H6BrN3/c1-4-10-6-2-5(8)3-9-7(6)11-4/h2-3H,1H3,(H,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1122 kcal/mol

Physical Properties
Molecular Weight: 213.058 g/mol	logS: -2.84179	SlogP: 1.44792	Reactive groups: 0

Topological Properties
Globularity: 0.0147157	Sterimol/B1: 2.16573	Sterimol/B2: 2.52468	Sterimol/B3: 3.65457
Sterimol/B4: 3.67979	Sterimol/L: 11.8655

Surface and Volume Properties
Accessible surface: 358.711	Positive charged surface: 197.743	Negative charged surface: 160.968	Volume: 160.875
Hydrophobic surface: 253.32	Hydrophilic surface: 105.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01890354
IBS-ZINC04730367