MMsINC Database Search


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

MMsINC code: MMs02469206

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C/1c2ncccc2C(=O)C\C\1=N/C(C(O)c1ccccc1)C

InChI:

InChI=1/C18H16N2O3/c1-11(17(22)12-6-3-2-4-7-12)20-14-10-15(21)13-8-5-9-19-16(13)18(14)23/h2-9,11,17,22H,10H2,1H3/b20-14+/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.739 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.23893	SlogP: 2.5093	Reactive groups: 0

Topological Properties
Globularity: 0.0481834	Sterimol/B1: 2.46479	Sterimol/B2: 2.85848	Sterimol/B3: 4.52996
Sterimol/B4: 6.90743	Sterimol/L: 16.236

Surface and Volume Properties
Accessible surface: 535.177	Positive charged surface: 298.394	Negative charged surface: 236.783	Volume: 292.125
Hydrophobic surface: 374.82	Hydrophilic surface: 160.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.