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MMsINC code: MMs00634940

Type: Neutral
Formula: C₁₇H₁₇BrN₃+

SMILES:

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

InChI:

InChI=1/C17H16BrN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)19-12-13-7-9-14(18)10-8-13/h2-10H,1,11-12H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.03445 kcal/mol

Physical Properties
Molecular Weight: 343.248 g/mol	logS: -5.42692	SlogP: 4.5488	Reactive groups: 0

Topological Properties
Globularity: 0.073986	Sterimol/B1: 2.097	Sterimol/B2: 3.13241	Sterimol/B3: 4.14845
Sterimol/B4: 8.63674	Sterimol/L: 17.2417

Surface and Volume Properties
Accessible surface: 569.364	Positive charged surface: 303.254	Negative charged surface: 266.11	Volume: 308.875
Hydrophobic surface: 470.72	Hydrophilic surface: 98.644

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

MMs00634941
CHEMBRIDGE-ZINC00617467