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MMsINC code: MMs01958090

Type: Ionized
Formula: C₁₆H₁₆N₃O₄-

SMILES:

O=C1N(CCc2c3c([nH]c2)cccc3)C(=O)NC1CCC(=O)[O-]

InChI:

InChI=1/C16H17N3O4/c20-14(21)6-5-13-15(22)19(16(23)18-13)8-7-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,17H,5-8H2,(H,18,23)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.60056 kcal/mol

Physical Properties
Molecular Weight: 314.321 g/mol	logS: -2.49374	SlogP: 0.16087	Reactive groups: 0

Topological Properties
Globularity: 0.0514007	Sterimol/B1: 2.53764	Sterimol/B2: 3.15384	Sterimol/B3: 4.15579
Sterimol/B4: 6.9505	Sterimol/L: 17.5174

Surface and Volume Properties
Accessible surface: 550.493	Positive charged surface: 310.853	Negative charged surface: 235.21	Volume: 286.5
Hydrophobic surface: 311.389	Hydrophilic surface: 239.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01958089
IBS-ZINC06624118