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MMsINC code: MMs03313328

Type: Ionized
Formula: C₁₃H₁₄N₂O₅-2

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])Cc1ccc(N)cc1

InChI:

InChI=1/C13H16N2O5/c14-9-3-1-8(2-4-9)7-11(16)15-10(13(19)20)5-6-12(17)18/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18)(H,19,20)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1065 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -1.90963	SlogP: -2.42393	Reactive groups: 0

Topological Properties
Globularity: 0.0482735	Sterimol/B1: 2.71424	Sterimol/B2: 3.7728	Sterimol/B3: 4.41257
Sterimol/B4: 5.07174	Sterimol/L: 15.598

Surface and Volume Properties
Accessible surface: 502.497	Positive charged surface: 270.637	Negative charged surface: 231.861	Volume: 251.375
Hydrophobic surface: 232.873	Hydrophilic surface: 269.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03313327
PUBCHEM-ZINC05580858