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MMsINC code: MMs00634464

Type: Neutral
Formula: C₁₅H₁₄ClN₂+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2c(n1CC)cccc2

InChI:

InChI=1/C15H13ClN2/c1-2-18-14-6-4-3-5-13(14)17-15(18)11-7-9-12(16)10-8-11/h3-10H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0559 kcal/mol

Physical Properties
Molecular Weight: 257.744 g/mol	logS: -5.42136	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0943683	Sterimol/B1: 2.45586	Sterimol/B2: 3.03455	Sterimol/B3: 3.54009
Sterimol/B4: 7.39551	Sterimol/L: 14.9564

Surface and Volume Properties
Accessible surface: 478.188	Positive charged surface: 264.605	Negative charged surface: 213.583	Volume: 251.875
Hydrophobic surface: 413.089	Hydrophilic surface: 65.099

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

MMs00634465
CHEMBRIDGE-ZINC00615637