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MMsINC code: MMs01898109

Type: Neutral
Formula: C₁₇H₁₉ClN₅+

SMILES:

Clc1cc(N(C)C)ccc1N=Nc1[nH+]c2c(n1CC)cccc2

InChI:

InChI=1/C17H18ClN5/c1-4-23-16-8-6-5-7-15(16)19-17(23)21-20-14-10-9-12(22(2)3)11-13(14)18/h5-11H,4H2,1-3H3/p+1/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8614 kcal/mol

Physical Properties
Molecular Weight: 328.827 g/mol	logS: -5.15765	SlogP: 4.8765	Reactive groups: 0

Topological Properties
Globularity: 0.0574344	Sterimol/B1: 2.47553	Sterimol/B2: 3.66965	Sterimol/B3: 4.52771
Sterimol/B4: 7.46468	Sterimol/L: 17.9559

Surface and Volume Properties
Accessible surface: 589.981	Positive charged surface: 395.256	Negative charged surface: 194.725	Volume: 319.625
Hydrophobic surface: 518.161	Hydrophilic surface: 71.82

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01898110
IBS-ZINC04815918