MMsINC Database Search


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MMsINC code: MMs00494889

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1C(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/h3-6,8,11-12,17H,7H2,1-2H3/t8-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0011 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -0.86693	SlogP: 0.2155	Reactive groups: 0

Topological Properties
Globularity: 0.259463	Sterimol/B1: 3.11402	Sterimol/B2: 4.31317	Sterimol/B3: 4.73039
Sterimol/B4: 6.98679	Sterimol/L: 11.9474

Surface and Volume Properties
Accessible surface: 489.118	Positive charged surface: 305.619	Negative charged surface: 183.499	Volume: 256.25
Hydrophobic surface: 313.003	Hydrophilic surface: 176.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00494890
CHEMBLOCK-ZINC00082328