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MMsINC code: MMs01974849

Type: Neutral
Formula: C₁₆H₁₈ClN₄+

SMILES:

Clc1ccc(cc1)\C=N\N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C16H17ClN4/c17-15-6-4-14(5-7-15)13-19-21-11-9-20(10-12-21)16-3-1-2-8-18-16/h1-8,13H,9-12H2/p+1/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4959 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -2.89224	SlogP: 2.3102	Reactive groups: 0

Topological Properties
Globularity: 0.0448315	Sterimol/B1: 2.47988	Sterimol/B2: 2.9072	Sterimol/B3: 3.91135
Sterimol/B4: 5.10304	Sterimol/L: 19.3942

Surface and Volume Properties
Accessible surface: 567.752	Positive charged surface: 377.837	Negative charged surface: 189.916	Volume: 295.625
Hydrophobic surface: 501.242	Hydrophilic surface: 66.51

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01974850
IFLAB-ZINC00135735