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MMsINC code: MMs01551449

Type: Neutral
Formula: C₁₆H₁₇N₅+2

SMILES:

[NH+]=1C(n2c3c([nH+]c2NC=1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C16H15N5/c1-10-5-4-6-11(9-10)14-19-15(17)20-16-18-12-7-2-3-8-13(12)21(14)16/h2-9,14H,1H3,(H3,17,18,19,20)/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-105.104 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.76701	SlogP: 0.22702	Reactive groups: 0

Topological Properties
Globularity: 0.153731	Sterimol/B1: 2.75792	Sterimol/B2: 5.01558	Sterimol/B3: 5.31756
Sterimol/B4: 7.06655	Sterimol/L: 13.1682

Surface and Volume Properties
Accessible surface: 508.42	Positive charged surface: 351.819	Negative charged surface: 156.601	Volume: 274.375
Hydrophobic surface: 347.087	Hydrophilic surface: 161.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
Chiral centers: 1

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

MMs01551450
ENAMINE-ZINC04741632