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MMsINC code: MMs03329686

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

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

InChI:

InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-6,8,13,16,18H,7H2,1H3,(H,17,19)(H,20,21)/p-1/b9-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9391 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.32593	SlogP: 0.40687	Reactive groups: 0

Topological Properties
Globularity: 0.0307458	Sterimol/B1: 2.60808	Sterimol/B2: 2.62777	Sterimol/B3: 3.22507
Sterimol/B4: 7.61745	Sterimol/L: 15.7815

Surface and Volume Properties
Accessible surface: 505.009	Positive charged surface: 275.262	Negative charged surface: 225.623	Volume: 266.625
Hydrophobic surface: 316.628	Hydrophilic surface: 188.381

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs03329677
PUBCHEM-ZINC05631705