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MMsINC code: MMs01793963

Type: Ionized
Formula: C₁₆H₁₆N₃O₅-

SMILES:

O=C1N(CCC(=O)N2CCCC2C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H17N3O5/c20-13(18-8-3-6-12(18)15(22)23)7-9-19-14(21)10-4-1-2-5-11(10)17-16(19)24/h1-2,4-5,12H,3,6-9H2,(H,17,24)(H,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5111 kcal/mol

Physical Properties
Molecular Weight: 330.32 g/mol	logS: -2.58908	SlogP: -0.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0888866	Sterimol/B1: 2.68993	Sterimol/B2: 3.66631	Sterimol/B3: 4.78385
Sterimol/B4: 5.96632	Sterimol/L: 16.6043

Surface and Volume Properties
Accessible surface: 550.665	Positive charged surface: 320.736	Negative charged surface: 229.93	Volume: 292.75
Hydrophobic surface: 347.206	Hydrophilic surface: 203.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01793962
IBS-ZINC02136411