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MMsINC code: MMs00736969

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C([O-])c1ccc(cc1)\C=N\NC(=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H19N3O4/c20-14(18-13-4-2-1-3-5-13)15(21)19-17-10-11-6-8-12(9-7-11)16(22)23/h6-10,13H,1-5H2,(H,18,20)(H,19,21)(H,22,23)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7433 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.64381	SlogP: -0.0509	Reactive groups: 0

Topological Properties
Globularity: 0.0209297	Sterimol/B1: 2.49567	Sterimol/B2: 2.87085	Sterimol/B3: 3.69266
Sterimol/B4: 5.07646	Sterimol/L: 20.7092

Surface and Volume Properties
Accessible surface: 585.581	Positive charged surface: 353.926	Negative charged surface: 231.655	Volume: 296.5
Hydrophobic surface: 367.082	Hydrophilic surface: 218.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00736968
CHEMBRIDGE-ZINC02892220