MMsINC Database Search


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

MMsINC code: MMs02212454

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(C)c1ccccc1\N=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N2O/c1-19-16-9-5-4-8-15(16)18-11-12-10-17-14-7-3-2-6-13(12)14/h2-11,17H,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.943 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.6499	SlogP: 3.9271	Reactive groups: 0

Topological Properties
Globularity: 0.208708	Sterimol/B1: 2.49264	Sterimol/B2: 3.37029	Sterimol/B3: 5.02815
Sterimol/B4: 7.34925	Sterimol/L: 12.7292

Surface and Volume Properties
Accessible surface: 470.668	Positive charged surface: 302.919	Negative charged surface: 161.849	Volume: 249.625
Hydrophobic surface: 403.409	Hydrophilic surface: 67.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.