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MMsINC code: MMs01559736

Type: Neutral
Formula: C₁₆H₁₇N₄+

SMILES:

[nH+]1c2c([nH]c1C\C(=N/NC)\c1ccccc1)cccc2

InChI:

InChI=1/C16H16N4/c1-17-20-15(12-7-3-2-4-8-12)11-16-18-13-9-5-6-10-14(13)19-16/h2-10,17H,11H2,1H3,(H,18,19)/p+1/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7027 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -3.53835	SlogP: 2.14817	Reactive groups: 0

Topological Properties
Globularity: 0.104631	Sterimol/B1: 2.23546	Sterimol/B2: 2.94869	Sterimol/B3: 3.97765
Sterimol/B4: 8.99214	Sterimol/L: 14.5529

Surface and Volume Properties
Accessible surface: 519.276	Positive charged surface: 349.454	Negative charged surface: 169.822	Volume: 272
Hydrophobic surface: 441.408	Hydrophilic surface: 77.868

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

MMs01559737
ENAMINE-ZINC04865205