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MMsINC code: MMs00202927

Type: Neutral
Formula: C₁₀H₁₁BrN₃+

SMILES:

Brc1cc(ccc1)-c1n(C)c([nH+]c1)N

InChI:

InChI=1/C10H10BrN3/c1-14-9(6-13-10(14)12)7-3-2-4-8(11)5-7/h2-6H,1H3,(H2,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.79643 kcal/mol

Physical Properties
Molecular Weight: 253.123 g/mol	logS: -3.66691	SlogP: 2.2101	Reactive groups: 0

Topological Properties
Globularity: 0.090854	Sterimol/B1: 2.14752	Sterimol/B2: 2.91606	Sterimol/B3: 4.54533
Sterimol/B4: 5.80192	Sterimol/L: 12.3069

Surface and Volume Properties
Accessible surface: 421.643	Positive charged surface: 263.728	Negative charged surface: 157.915	Volume: 206.875
Hydrophobic surface: 276.78	Hydrophilic surface: 144.863

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

MMs00202928
ASINEX-ZINC00873782