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MMsINC code: MMs00635910

Type: Neutral
Formula: C₁₆H₁₇BrN₃+

SMILES:

Brc1cc(ccc1)CNc1[nH+]c2c(n1CC)cccc2

InChI:

InChI=1/C16H16BrN3/c1-2-20-15-9-4-3-8-14(15)19-16(20)18-11-12-6-5-7-13(17)10-12/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)=2.90273 kcal/mol

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

Topological Properties
Globularity: 0.0754029	Sterimol/B1: 2.51564	Sterimol/B2: 3.93877	Sterimol/B3: 4.38765
Sterimol/B4: 7.54633	Sterimol/L: 15.8261

Surface and Volume Properties
Accessible surface: 549.332	Positive charged surface: 303.239	Negative charged surface: 246.092	Volume: 292.375
Hydrophobic surface: 471.578	Hydrophilic surface: 77.754

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

MMs00635911
CHEMBRIDGE-ZINC00619851