MMsINC Database Search


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

MMsINC code: MMs02622301

Type: Tautomer
Formula: C₁₃H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)CCN\C=C/1\CC(=O)NC\1=O

InChI:

InChI=1/C13H14N2O3/c16-11-3-1-9(2-4-11)5-6-14-8-10-7-12(17)15-13(10)18/h1-4,8,14,16H,5-7H2,(H,15,17,18)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3388 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -1.6977	SlogP: 0.45467	Reactive groups: 0

Topological Properties
Globularity: 0.0550715	Sterimol/B1: 2.43358	Sterimol/B2: 3.46175	Sterimol/B3: 3.57564
Sterimol/B4: 4.81822	Sterimol/L: 17.2429

Surface and Volume Properties
Accessible surface: 482.899	Positive charged surface: 301.627	Negative charged surface: 181.271	Volume: 230.875
Hydrophobic surface: 291.212	Hydrophilic surface: 191.687

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs02622300
PHARMEK-ZINC01808979