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MMsINC code: MMs01947534

Type: Ionized
Formula: C₁₄H₁₅N₂O₃-

SMILES:

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

InChI:

InChI=1/C14H16N2O3/c1-9(14(18)19)16-13(17)7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)(H,18,19)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2622 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -2.3478	SlogP: 0.35507	Reactive groups: 0

Topological Properties
Globularity: 0.0589055	Sterimol/B1: 3.27701	Sterimol/B2: 3.95892	Sterimol/B3: 4.29632
Sterimol/B4: 5.26361	Sterimol/L: 15.4766

Surface and Volume Properties
Accessible surface: 501.708	Positive charged surface: 286.219	Negative charged surface: 211.634	Volume: 249.75
Hydrophobic surface: 311.884	Hydrophilic surface: 189.824

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

search links for this molecule:

Parent related molecule:

MMs01947533
IBS-ZINC05450789