MMsINC Database Search


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

MMsINC code: MMs00835783

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

OCc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-11,19H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.70499	SlogP: 3.298	Reactive groups: 0

Topological Properties
Globularity: 0.0208867	Sterimol/B1: 2.67649	Sterimol/B2: 2.74573	Sterimol/B3: 3.16952
Sterimol/B4: 7.35554	Sterimol/L: 15.2079

Surface and Volume Properties
Accessible surface: 489.388	Positive charged surface: 265.17	Negative charged surface: 224.218	Volume: 252.625
Hydrophobic surface: 403.342	Hydrophilic surface: 86.046

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.