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MMsINC code: MMs01728587

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

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

InChI:

InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6684 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.46588	SlogP: -0.03503	Reactive groups: 0

Topological Properties
Globularity: 0.0727976	Sterimol/B1: 2.17403	Sterimol/B2: 4.14687	Sterimol/B3: 4.79981
Sterimol/B4: 5.2719	Sterimol/L: 14.2735

Surface and Volume Properties
Accessible surface: 469.682	Positive charged surface: 260.381	Negative charged surface: 206.075	Volume: 231.75
Hydrophobic surface: 286.443	Hydrophilic surface: 183.239

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

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Parent related molecule:

MMs01728586
IBS-ZINC00039113