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MMsINC code: MMs00192266

Type: Ionized
Formula: C₁₅H₁₅N₂O₃-

SMILES:

O=C([O-])C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C15H16N2O3/c1-8-14-11(10-5-3-4-6-12(10)16-14)7-13(15(19)20)17(8)9(2)18/h3-6,8,13,16H,7H2,1-2H3,(H,19,20)/p-1/t8-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1916 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -2.64257	SlogP: 0.84747	Reactive groups: 0

Topological Properties
Globularity: 0.121374	Sterimol/B1: 2.2992	Sterimol/B2: 2.43054	Sterimol/B3: 5.2453
Sterimol/B4: 7.16737	Sterimol/L: 13.4316

Surface and Volume Properties
Accessible surface: 470.077	Positive charged surface: 251.736	Negative charged surface: 213.049	Volume: 254
Hydrophobic surface: 323.246	Hydrophilic surface: 146.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00192265
ASINEX-ZINC00850498