MMsINC Database Search


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

MMsINC code: MMs00494892

Type: Tautomer
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1/C(=C(/O)\C)/C(N(CC(O)C)C1=O)c1cccnc1

InChI:

InChI=1/C14H16N2O4/c1-8(17)7-16-12(10-4-3-5-15-6-10)11(9(2)18)13(19)14(16)20/h3-6,8,12,17-18H,7H2,1-2H3/b11-9-/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0745 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -0.96859	SlogP: 0.8423	Reactive groups: 1

Topological Properties
Globularity: 0.231171	Sterimol/B1: 3.28571	Sterimol/B2: 4.38513	Sterimol/B3: 5.15236
Sterimol/B4: 5.68425	Sterimol/L: 11.9173

Surface and Volume Properties
Accessible surface: 473.92	Positive charged surface: 303.799	Negative charged surface: 170.121	Volume: 255.875
Hydrophobic surface: 278.007	Hydrophilic surface: 195.913

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00494889
CHEMBLOCK-ZINC00082328