MMsINC Database Search


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MMsINC code: MMs00072520

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1ccc(N(C)C)cc1

InChI:

InChI=1/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1095 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -1.45192	SlogP: -0.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0224171	Sterimol/B1: 2.60304	Sterimol/B2: 2.79215	Sterimol/B3: 3.05879
Sterimol/B4: 5.86981	Sterimol/L: 15.0664

Surface and Volume Properties
Accessible surface: 465.762	Positive charged surface: 315.116	Negative charged surface: 150.646	Volume: 234.875
Hydrophobic surface: 340.858	Hydrophilic surface: 124.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00072519
ASINEX-ZINC00087099