MMsINC Database Search


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MMsINC code: MMs01794260

Type: Ionized
Formula: C₁₆H₁₈N₃O₅-

SMILES:

O=C1N(C(C(C)C)C(=O)NC(C(=O)[O-])C)C(=O)Nc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6537 kcal/mol

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

Topological Properties
Globularity: 0.12635	Sterimol/B1: 3.31214	Sterimol/B2: 3.36266	Sterimol/B3: 4.2143
Sterimol/B4: 7.78242	Sterimol/L: 15.515

Surface and Volume Properties
Accessible surface: 549.32	Positive charged surface: 306.719	Negative charged surface: 242.601	Volume: 302.875
Hydrophobic surface: 324.489	Hydrophilic surface: 224.831

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

search links for this molecule:

Parent related molecule:

MMs01794259
IBS-ZINC02137997