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MMsINC code: MMs00879910

Type: Neutral
Formula: C₁₇H₁₇ClN₃+

SMILES:

Clc1ccc(cc1)CNc1[nH+]c2c(n1CC=C)cccc2

InChI:

InChI=1/C17H16ClN3/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)=5.89607 kcal/mol

Physical Properties
Molecular Weight: 298.797 g/mol	logS: -5.07082	SlogP: 4.4397	Reactive groups: 0

Topological Properties
Globularity: 0.074039	Sterimol/B1: 2.097	Sterimol/B2: 3.13594	Sterimol/B3: 4.14705
Sterimol/B4: 8.64207	Sterimol/L: 16.9703

Surface and Volume Properties
Accessible surface: 556.173	Positive charged surface: 310.405	Negative charged surface: 245.768	Volume: 295.75
Hydrophobic surface: 456.504	Hydrophilic surface: 99.669

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

MMs00879911
CHEMDIV-ZINC02478052