MMsINC Database Search


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

MMsINC code: MMs01588920

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

o1c2c(nc1/C(=C/c1ccc(OC)cc1OC)/C#N)cccc2

InChI:

InChI=1/C18H14N2O3/c1-21-14-8-7-12(17(10-14)22-2)9-13(11-19)18-20-15-5-3-4-6-16(15)23-18/h3-10H,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1847 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.58171	SlogP: 3.90918	Reactive groups: 0

Topological Properties
Globularity: 0.0202137	Sterimol/B1: 2.45953	Sterimol/B2: 2.85156	Sterimol/B3: 3.73147
Sterimol/B4: 7.77117	Sterimol/L: 17.8381

Surface and Volume Properties
Accessible surface: 563.107	Positive charged surface: 368.877	Negative charged surface: 194.23	Volume: 291.625
Hydrophobic surface: 452.436	Hydrophilic surface: 110.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.