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MMsINC code: MMs00923135

Type: Neutral
Formula: C₁₆H₁₆N₅+

SMILES:

[nH+]1c2ncnc(N3CCC(=CC3)c3ccccc3)c2[nH]c1

InChI:

InChI=1/C16H15N5/c1-2-4-12(5-3-1)13-6-8-21(9-7-13)16-14-15(18-10-17-14)19-11-20-16/h1-6,10-11H,7-9H2,(H,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0401 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -4.00029	SlogP: 2.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0486744	Sterimol/B1: 2.63306	Sterimol/B2: 4.13631	Sterimol/B3: 4.39137
Sterimol/B4: 5.15913	Sterimol/L: 16.2525

Surface and Volume Properties
Accessible surface: 514.452	Positive charged surface: 386.429	Negative charged surface: 128.023	Volume: 273.625
Hydrophobic surface: 330.858	Hydrophilic surface: 183.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs00923136
CHEMDIV-ZINC04032454