MMsINC Database Search


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

MMsINC code: MMs00488122

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(Cc1nc2c(n1C)cccc2)c1ccccc1OC

InChI:

InChI=1/C16H16N2O2/c1-18-13-8-4-3-7-12(13)17-16(18)11-20-15-10-6-5-9-14(15)19-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3179 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.39907	SlogP: 3.7865	Reactive groups: 0

Topological Properties
Globularity: 0.100927	Sterimol/B1: 2.0274	Sterimol/B2: 3.34784	Sterimol/B3: 6.28345
Sterimol/B4: 6.42513	Sterimol/L: 15.559

Surface and Volume Properties
Accessible surface: 523.861	Positive charged surface: 353.139	Negative charged surface: 170.722	Volume: 264.125
Hydrophobic surface: 480.717	Hydrophilic surface: 43.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.