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MMsINC code: MMs01945933

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C(NCC(=O)[O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2484 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.02059	SlogP: -0.03343	Reactive groups: 0

Topological Properties
Globularity: 0.0670898	Sterimol/B1: 2.54078	Sterimol/B2: 3.27837	Sterimol/B3: 4.29495
Sterimol/B4: 6.86263	Sterimol/L: 15.5527

Surface and Volume Properties
Accessible surface: 477.014	Positive charged surface: 269.085	Negative charged surface: 203.213	Volume: 230.875
Hydrophobic surface: 289.219	Hydrophilic surface: 187.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01945932
IBS-ZINC05423113