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MMsINC code: MMs02544603

Type: Ionized
Formula: C₁₃H₁₄N₃O₄-

SMILES:

O=C(N1CCN(CC1)C(=O)N)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C13H15N3O4/c14-13(20)16-7-5-15(6-8-16)11(17)9-1-3-10(4-2-9)12(18)19/h1-4H,5-8H2,(H2,14,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.222 kcal/mol

Physical Properties
Molecular Weight: 276.272 g/mol	logS: -1.8175	SlogP: -1.1134	Reactive groups: 0

Topological Properties
Globularity: 0.0856165	Sterimol/B1: 2.44334	Sterimol/B2: 3.49703	Sterimol/B3: 4.50549
Sterimol/B4: 5.06049	Sterimol/L: 15.2349

Surface and Volume Properties
Accessible surface: 487.282	Positive charged surface: 293.622	Negative charged surface: 193.659	Volume: 246.875
Hydrophobic surface: 260.702	Hydrophilic surface: 226.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02544602
OAKWOOD-ZINC02528818