MMsINC Database Search


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

MMsINC code: MMs02828532

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(C)c1c2c(c3c(c4nc[nH]c24)cccc3)ccc1

InChI:

InChI=1/C16H12N2O/c1-19-13-8-4-7-11-10-5-2-3-6-12(10)15-16(14(11)13)18-9-17-15/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7327 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -5.61072	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.00598849	Sterimol/B1: 2.37263	Sterimol/B2: 2.37745	Sterimol/B3: 5.35983
Sterimol/B4: 5.98684	Sterimol/L: 13.4462

Surface and Volume Properties
Accessible surface: 449.218	Positive charged surface: 283.636	Negative charged surface: 143.439	Volume: 240.875
Hydrophobic surface: 412.223	Hydrophilic surface: 36.995

Pharmacophoric Properties
Hydrogen bond donors: 2	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.