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MMsINC code: MMs03897617

Type: Ionized
Formula: C₁₆H₁₈N₃O₅-

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)/p-1/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8711 kcal/mol

Physical Properties
Molecular Weight: 332.336 g/mol	logS: -3.31873	SlogP: -0.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0841179	Sterimol/B1: 2.44603	Sterimol/B2: 3.56682	Sterimol/B3: 3.59125
Sterimol/B4: 6.86036	Sterimol/L: 15.9828

Surface and Volume Properties
Accessible surface: 554.787	Positive charged surface: 310.708	Negative charged surface: 244.079	Volume: 302.375
Hydrophobic surface: 326.25	Hydrophilic surface: 228.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03897616
PUBCHEM-ZINC06907216