MMsINC Database Search


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MMsINC code: MMs01908339

Type: Neutral
Formula: C₁₆H₁₉ClN₅+

SMILES:

Clc1cc2c3ncnc(N4CC[NH+](CC4)CC)c3[nH]c2cc1

InChI:

InChI=1/C16H18ClN5/c1-2-21-5-7-22(8-6-21)16-15-14(18-10-19-16)12-9-11(17)3-4-13(12)20-15/h3-4,9-10,20H,2,5-8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6858 kcal/mol

Physical Properties
Molecular Weight: 316.816 g/mol	logS: -3.71563	SlogP: 1.4893	Reactive groups: 0

Topological Properties
Globularity: 0.0401448	Sterimol/B1: 3.07444	Sterimol/B2: 3.33283	Sterimol/B3: 3.53298
Sterimol/B4: 7.49482	Sterimol/L: 17.3544

Surface and Volume Properties
Accessible surface: 550.193	Positive charged surface: 366.338	Negative charged surface: 178.896	Volume: 300.375
Hydrophobic surface: 420.775	Hydrophilic surface: 129.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01908340
IBS-ZINC04937329