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MMsINC code: MMs01963747

Type: Ionized
Formula: C₁₆H₁₆N₃O₅-

SMILES:

O=C1N(CC(=O)N2CCC(CC2)C(=O)[O-])C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H17N3O5/c20-13(18-7-5-10(6-8-18)15(22)23)9-19-14(21)11-3-1-2-4-12(11)17-16(19)24/h1-4,10H,5-9H2,(H,17,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7342 kcal/mol

Physical Properties
Molecular Weight: 330.32 g/mol	logS: -2.46364	SlogP: -0.3372	Reactive groups: 0

Topological Properties
Globularity: 0.0801325	Sterimol/B1: 2.50959	Sterimol/B2: 3.54788	Sterimol/B3: 3.93902
Sterimol/B4: 7.16167	Sterimol/L: 15.4179

Surface and Volume Properties
Accessible surface: 538.945	Positive charged surface: 323.286	Negative charged surface: 215.659	Volume: 290.125
Hydrophobic surface: 330.467	Hydrophilic surface: 208.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01963746
IBS-ZINC06664550