MMsINC Database Search


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MMsINC code: MMs02470730

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

O=C1NC(CN1C(=O)Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C13H14N2O4/c1-19-12(17)10-8-15(13(18)14-10)11(16)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1051 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.27203	SlogP: 0.32247	Reactive groups: 0

Topological Properties
Globularity: 0.064884	Sterimol/B1: 2.47313	Sterimol/B2: 3.35284	Sterimol/B3: 3.48409
Sterimol/B4: 5.29949	Sterimol/L: 15.8843

Surface and Volume Properties
Accessible surface: 488.548	Positive charged surface: 332.037	Negative charged surface: 156.511	Volume: 237.875
Hydrophobic surface: 357.218	Hydrophilic surface: 131.33

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

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: no related molecules available.