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MMsINC code: MMs01970418

Type: Neutral
Formula: C₁₇H₂₀ClN₆+

SMILES:

Clc1ccccc1Cn1ncc2c1ncnc2N1CC[NH+](CC1)C

InChI:

InChI=1/C17H19ClN6/c1-22-6-8-23(9-7-22)16-14-10-21-24(17(14)20-12-19-16)11-13-4-2-3-5-15(13)18/h2-5,10,12H,6-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7508 kcal/mol

Physical Properties
Molecular Weight: 343.842 g/mol	logS: -3.99217	SlogP: 1.1291	Reactive groups: 0

Topological Properties
Globularity: 0.0744321	Sterimol/B1: 3.79178	Sterimol/B2: 4.13638	Sterimol/B3: 4.22156
Sterimol/B4: 6.11063	Sterimol/L: 16.6176

Surface and Volume Properties
Accessible surface: 578.858	Positive charged surface: 432.535	Negative charged surface: 141.5	Volume: 326.625
Hydrophobic surface: 454.243	Hydrophilic surface: 124.615

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

MMs01970419
IBS-ZINC06760015