MMsINC Database Search


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

MMsINC code: MMs03932533

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1c(cccc1C)C

InChI:

InChI=1/C16H14N2O/c1-10-6-5-7-11(2)14(10)18-15-12-8-3-4-9-13(12)17-16(15)19/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3301 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.28029	SlogP: 3.37634	Reactive groups: 0

Topological Properties
Globularity: 0.388714	Sterimol/B1: 2.23932	Sterimol/B2: 4.35546	Sterimol/B3: 5.71314
Sterimol/B4: 7.26974	Sterimol/L: 11.7847

Surface and Volume Properties
Accessible surface: 461.912	Positive charged surface: 264.295	Negative charged surface: 197.617	Volume: 248.5
Hydrophobic surface: 373.812	Hydrophilic surface: 88.1

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.