MMsINC Database Search


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

MMsINC code: MMs02814556

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n12CCc3n(CCc1nc1c2cccc1)c1c(n3)cccc1

InChI:

InChI=1/C18H16N4/c1-3-7-15-13(5-1)19-17-9-12-22-16-8-4-2-6-14(16)20-18(22)10-11-21(15)17/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.612 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -3.68918	SlogP: 3.71754	Reactive groups: 0

Topological Properties
Globularity: 0.178096	Sterimol/B1: 2.097	Sterimol/B2: 3.80364	Sterimol/B3: 4.33974
Sterimol/B4: 5.86917	Sterimol/L: 14.8516

Surface and Volume Properties
Accessible surface: 513.186	Positive charged surface: 320.858	Negative charged surface: 192.328	Volume: 279.875
Hydrophobic surface: 464.984	Hydrophilic surface: 48.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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.