MMsINC Database Search


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

MMsINC code: MMs01682893

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

o1c2c(nc1\C=C\C(=O)Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-12-6-8-13(9-7-12)18-16(20)10-11-17-19-14-4-2-3-5-15(14)21-17/h2-11H,1H3,(H,18,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7116 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.79644	SlogP: 3.78812	Reactive groups: 0

Topological Properties
Globularity: 0.00793136	Sterimol/B1: 2.54889	Sterimol/B2: 2.56678	Sterimol/B3: 3.37025
Sterimol/B4: 4.30162	Sterimol/L: 19.2739

Surface and Volume Properties
Accessible surface: 548.453	Positive charged surface: 306.013	Negative charged surface: 242.44	Volume: 273
Hydrophobic surface: 455.673	Hydrophilic surface: 92.78

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.