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MMsINC code: MMs01826285

Type: Neutral
Formula: C₁₆H₁₈ClN₆+

SMILES:

Clc1nc(N2CC[NH+](CC2)C)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C16H17ClN6/c1-21-7-9-22(10-8-21)14-13-11-18-23(12-5-3-2-4-6-12)15(13)20-16(17)19-14/h2-6,11H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3609 kcal/mol

Physical Properties
Molecular Weight: 329.815 g/mol	logS: -4.64987	SlogP: 0.8036	Reactive groups: 1

Topological Properties
Globularity: 0.0314083	Sterimol/B1: 2.40526	Sterimol/B2: 2.97214	Sterimol/B3: 4.46148
Sterimol/B4: 7.58958	Sterimol/L: 17.3351

Surface and Volume Properties
Accessible surface: 556.036	Positive charged surface: 365.381	Negative charged surface: 185.977	Volume: 308.5
Hydrophobic surface: 462.523	Hydrophilic surface: 93.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01826286
IBS-ZINC02295885