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MMsINC code: MMs00879912

Type: Neutral
Formula: C₁₆H₁₇BrN₃+

SMILES:

Brc1ccc(cc1)CNc1[nH+]c2c(n1CC)cccc2

InChI:

InChI=1/C16H16BrN3/c1-2-20-15-6-4-3-5-14(15)19-16(20)18-11-12-7-9-13(17)10-8-12/h3-10H,2,11H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.49989 kcal/mol

Physical Properties
Molecular Weight: 331.237 g/mol	logS: -5.2579	SlogP: 4.3827	Reactive groups: 0

Topological Properties
Globularity: 0.0702757	Sterimol/B1: 2.52776	Sterimol/B2: 3.09574	Sterimol/B3: 4.18472
Sterimol/B4: 7.57344	Sterimol/L: 17.2898

Surface and Volume Properties
Accessible surface: 549.201	Positive charged surface: 302.937	Negative charged surface: 246.264	Volume: 294.75
Hydrophobic surface: 473.859	Hydrophilic surface: 75.342

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

MMs00879913
CHEMDIV-ZINC02478053