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MMsINC code: MMs01583159

Type: Neutral
Formula: C₁₆H₁₇N₄+

SMILES:

[nH+]1c2c([nH]c1C\C(=N/Nc1ccccc1)\C)cccc2

InChI:

InChI=1/C16H16N4/c1-12(19-20-13-7-3-2-4-8-13)11-16-17-14-9-5-6-10-15(14)18-16/h2-10,20H,11H2,1H3,(H,17,18)/p+1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1577 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -3.60167	SlogP: 3.01247	Reactive groups: 0

Topological Properties
Globularity: 0.0483986	Sterimol/B1: 2.3788	Sterimol/B2: 2.55861	Sterimol/B3: 3.50566
Sterimol/B4: 8.88818	Sterimol/L: 14.5221

Surface and Volume Properties
Accessible surface: 522.688	Positive charged surface: 337.344	Negative charged surface: 185.345	Volume: 272.375
Hydrophobic surface: 451.065	Hydrophilic surface: 71.623

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

MMs01583160
ENAMINE-ZINC05071991