MMsINC Database Search


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

MMsINC code: MMs02656769

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

[O-][n+]1cnc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H12N2O/c19-18-12-17-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6825 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -5.41139	SlogP: 3.049	Reactive groups: 0

Topological Properties
Globularity: 0.00997369	Sterimol/B1: 2.39732	Sterimol/B2: 2.70984	Sterimol/B3: 3.3358
Sterimol/B4: 6.45902	Sterimol/L: 14.7245

Surface and Volume Properties
Accessible surface: 468.256	Positive charged surface: 241.345	Negative charged surface: 216.859	Volume: 244.375
Hydrophobic surface: 399.253	Hydrophilic surface: 69.003

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.