MMsINC Database Search


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

MMsINC code: MMs01627782

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

Oc1ccc(cc1)/C(=N\Nc1[nH]c2c(n1)cccc2)/CC

InChI:

InChI=1/C16H16N4O/c1-2-13(11-7-9-12(21)10-8-11)19-20-16-17-14-5-3-4-6-15(14)18-16/h3-10,21H,2H2,1H3,(H2,17,18,20)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2782 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -4.17433	SlogP: 3.4947	Reactive groups: 0

Topological Properties
Globularity: 0.016098	Sterimol/B1: 2.05417	Sterimol/B2: 2.55409	Sterimol/B3: 3.41007
Sterimol/B4: 7.82222	Sterimol/L: 16.7548

Surface and Volume Properties
Accessible surface: 538.809	Positive charged surface: 321.844	Negative charged surface: 216.964	Volume: 272.5
Hydrophobic surface: 389.202	Hydrophilic surface: 149.607

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.