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MMsINC code: MMs01739351

Type: Neutral
Formula: C₈H₁₁BrN₃+

SMILES:

Brc1ccccc1CNC(=[NH2+])N

InChI:

InChI=1/C8H10BrN3/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-51.4444 kcal/mol

Physical Properties
Molecular Weight: 229.101 g/mol	logS: -2.74498	SlogP: -0.1211	Reactive groups: 0

Topological Properties
Globularity: 0.114971	Sterimol/B1: 2.73766	Sterimol/B2: 2.75527	Sterimol/B3: 4.13231
Sterimol/B4: 5.54241	Sterimol/L: 11.8766

Surface and Volume Properties
Accessible surface: 390.548	Positive charged surface: 225.976	Negative charged surface: 164.572	Volume: 186.25
Hydrophobic surface: 247.832	Hydrophilic surface: 142.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01739352
IBS-ZINC00494671