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MMsINC code: MMs01971827

Type: Neutral
Formula: C₁₆H₂₀ClN₆+

SMILES:

Clc1ccccc1Cn1ncc2c1ncnc2NCC[NH+](C)C

InChI:

InChI=1/C16H19ClN6/c1-22(2)8-7-18-15-13-9-21-23(16(13)20-11-19-15)10-12-5-3-4-6-14(12)17/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9572 kcal/mol

Physical Properties
Molecular Weight: 331.831 g/mol	logS: -3.71238	SlogP: 1.3508	Reactive groups: 0

Topological Properties
Globularity: 0.0702146	Sterimol/B1: 2.84453	Sterimol/B2: 3.65547	Sterimol/B3: 4.6952
Sterimol/B4: 6.07141	Sterimol/L: 17.205

Surface and Volume Properties
Accessible surface: 593.244	Positive charged surface: 443.957	Negative charged surface: 144.482	Volume: 319.375
Hydrophobic surface: 448.98	Hydrophilic surface: 144.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01971828
IBS-ZINC06764433