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MMsINC code: MMs01729111

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C(NCC(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0872 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.13867	SlogP: -0.42353	Reactive groups: 0

Topological Properties
Globularity: 0.089455	Sterimol/B1: 2.46488	Sterimol/B2: 3.09698	Sterimol/B3: 3.92888
Sterimol/B4: 5.84569	Sterimol/L: 14.4198

Surface and Volume Properties
Accessible surface: 447.753	Positive charged surface: 244.607	Negative charged surface: 198.121	Volume: 214.125
Hydrophobic surface: 267.871	Hydrophilic surface: 179.882

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

search links for this molecule:

Parent related molecule:

MMs01729110
IBS-ZINC00057380