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MMsINC code: MMs01583160

Type: Tautomer
Formula: C₁₆H₁₆N₄

SMILES:

[nH]1c2c(nc1C\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)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6589 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.62606	SlogP: 3.59337	Reactive groups: 0

Topological Properties
Globularity: 0.0754442	Sterimol/B1: 2.51443	Sterimol/B2: 2.5493	Sterimol/B3: 4.8299
Sterimol/B4: 6.5938	Sterimol/L: 16.8813

Surface and Volume Properties
Accessible surface: 536.445	Positive charged surface: 318.074	Negative charged surface: 218.371	Volume: 270.375
Hydrophobic surface: 477.87	Hydrophilic surface: 58.575

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

search links for this molecule:

Parent related molecule:

MMs01583159
ENAMINE-ZINC05071991