MMsINC Database Search


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

MMsINC code: MMs02864045

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)N)C(=O)c1c2)CC

InChI:

InChI=1/C13H12N2O4/c1-2-15-5-8(13(14)17)12(16)7-3-10-11(4-9(7)15)19-6-18-10/h3-5H,2,6H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6002 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.60907	SlogP: 0.8071	Reactive groups: 1

Topological Properties
Globularity: 0.0430133	Sterimol/B1: 2.05042	Sterimol/B2: 2.5445	Sterimol/B3: 3.40439
Sterimol/B4: 7.78624	Sterimol/L: 13.4569

Surface and Volume Properties
Accessible surface: 443.426	Positive charged surface: 292.335	Negative charged surface: 151.092	Volume: 226.625
Hydrophobic surface: 224.563	Hydrophilic surface: 218.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.