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MMsINC code: MMs01932419

Type: Neutral
Formula: C₁₉H₁₉N₆+

SMILES:

[nH+]1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C19H18N6/c1-2-6-15-14(5-1)17-18(23-15)19(22-13-21-17)25-11-9-24(10-12-25)16-7-3-4-8-20-16/h1-8,13,23H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4522 kcal/mol

Physical Properties
Molecular Weight: 331.403 g/mol	logS: -3.53111	SlogP: 2.2518	Reactive groups: 0

Topological Properties
Globularity: 0.043672	Sterimol/B1: 2.99601	Sterimol/B2: 3.59613	Sterimol/B3: 3.87312
Sterimol/B4: 6.95355	Sterimol/L: 18.346

Surface and Volume Properties
Accessible surface: 588.926	Positive charged surface: 418.106	Negative charged surface: 164.586	Volume: 321.375
Hydrophobic surface: 445.723	Hydrophilic surface: 143.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01932420
IBS-ZINC05218846