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MMsINC code: MMs00694925

Type: Neutral
Formula: C₁₆H₂₀ClN₆+

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCCC[NH+](C)C)cc1

InChI:

InChI=1/C16H19ClN6/c1-22(2)9-3-8-18-15-14-10-21-23(16(14)20-11-19-15)13-6-4-12(17)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5086 kcal/mol

Physical Properties
Molecular Weight: 331.831 g/mol	logS: -3.97011	SlogP: 1.4154	Reactive groups: 0

Topological Properties
Globularity: 0.0128868	Sterimol/B1: 2.4174	Sterimol/B2: 2.66455	Sterimol/B3: 3.75221
Sterimol/B4: 6.25825	Sterimol/L: 21.0985

Surface and Volume Properties
Accessible surface: 606.709	Positive charged surface: 431.316	Negative charged surface: 170.222	Volume: 318.625
Hydrophobic surface: 467.2	Hydrophilic surface: 139.509

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

MMs00694926
CHEMBRIDGE-ZINC01672931