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MMsINC code: MMs00619216

Type: Neutral
Formula: C₁₆H₁₆BrN₂+

SMILES:

Brc1cc(ccc1)-c1[nH+]c2c(n1C(C)C)cccc2

InChI:

InChI=1/C16H15BrN2/c1-11(2)19-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)10-12/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2283 kcal/mol

Physical Properties
Molecular Weight: 316.222 g/mol	logS: -6.10467	SlogP: 4.5613	Reactive groups: 0

Topological Properties
Globularity: 0.150658	Sterimol/B1: 2.31636	Sterimol/B2: 2.81846	Sterimol/B3: 6.26897
Sterimol/B4: 7.28216	Sterimol/L: 13.8219

Surface and Volume Properties
Accessible surface: 509.419	Positive charged surface: 264.427	Negative charged surface: 244.992	Volume: 279.625
Hydrophobic surface: 438.472	Hydrophilic surface: 70.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00619217
CHEMBRIDGE-ZINC00452628