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MMsINC code: MMs00769663

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O=C(N)c1cc(NC(=O)\C=C/C(=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C16H19N3O4/c17-16(23)12-10-11(18-14(20)6-7-15(21)22)4-5-13(12)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2,(H2,17,23)(H,18,20)(H,21,22)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0264 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -3.28276	SlogP: 0.0204	Reactive groups: 0

Topological Properties
Globularity: 0.0412083	Sterimol/B1: 2.72161	Sterimol/B2: 3.25157	Sterimol/B3: 3.71217
Sterimol/B4: 6.94176	Sterimol/L: 16.4195

Surface and Volume Properties
Accessible surface: 542.269	Positive charged surface: 344.17	Negative charged surface: 198.099	Volume: 292.25
Hydrophobic surface: 315.417	Hydrophilic surface: 226.852

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

MMs00769662
CHEMBRIDGE-ZINC04467691