MMsINC Database Search


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MMsINC code: MMs01948358

Type: Ionized
Formula: C₁₆H₁₆N₃O₆-

SMILES:

Oc1ccc(cc1)CC(NC=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)[O-]

InChI:

InChI=1/C16H17N3O6/c1-18-13(21)11(14(22)19(2)16(18)25)8-17-12(15(23)24)7-9-3-5-10(20)6-4-9/h3-6,8,12,17,20H,7H2,1-2H3,(H,23,24)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1338 kcal/mol

Physical Properties
Molecular Weight: 346.319 g/mol	logS: -2.08862	SlogP: -1.42293	Reactive groups: 0

Topological Properties
Globularity: 0.196441	Sterimol/B1: 2.49652	Sterimol/B2: 3.87766	Sterimol/B3: 5.94268
Sterimol/B4: 7.90638	Sterimol/L: 13.3904

Surface and Volume Properties
Accessible surface: 567.453	Positive charged surface: 346.49	Negative charged surface: 220.964	Volume: 305.25
Hydrophobic surface: 335.937	Hydrophilic surface: 231.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01948357
IBS-ZINC05451613