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MMsINC code: MMs01791669

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(C(C(=O)NC(C(C)C)C(O)=O)C)C(=O)Nc2c1cccc2

InChI:

InChI=1/C16H19N3O5/c1-8(2)12(15(22)23)18-13(20)9(3)19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-9,12H,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1323 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.05828	SlogP: 1.2882	Reactive groups: 0

Topological Properties
Globularity: 0.0952131	Sterimol/B1: 2.56637	Sterimol/B2: 3.61121	Sterimol/B3: 4.33398
Sterimol/B4: 6.73182	Sterimol/L: 16.2227

Surface and Volume Properties
Accessible surface: 548.928	Positive charged surface: 335.368	Negative charged surface: 213.56	Volume: 297.625
Hydrophobic surface: 317.302	Hydrophilic surface: 231.626

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01791670
IBS-ZINC02126784