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MMsINC code: MMs02357144

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4024 kcal/mol

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

Topological Properties
Globularity: 0.0516674	Sterimol/B1: 3.16463	Sterimol/B2: 3.30635	Sterimol/B3: 3.31799
Sterimol/B4: 6.56557	Sterimol/L: 15.6482

Surface and Volume Properties
Accessible surface: 503.791	Positive charged surface: 272.837	Negative charged surface: 230.954	Volume: 252.75
Hydrophobic surface: 235.154	Hydrophilic surface: 268.637

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

search links for this molecule:

Parent related molecule:

MMs02357143
NCID-ZINC01734981