MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02707309

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(N)c2c(nc1Nc1cccc(C)c1C)cccc2

InChI:

InChI=1/C16H16N4/c1-10-6-5-9-13(11(10)2)18-16-19-14-8-4-3-7-12(14)15(17)20-16/h3-9H,1-2H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2453 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -5.02301	SlogP: 3.57244	Reactive groups: 0

Topological Properties
Globularity: 0.0319496	Sterimol/B1: 2.55761	Sterimol/B2: 3.58022	Sterimol/B3: 4.10796
Sterimol/B4: 4.71108	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 491.875	Positive charged surface: 297.703	Negative charged surface: 189.061	Volume: 260.75
Hydrophobic surface: 385.693	Hydrophilic surface: 106.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.