MMsINC Database Search


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MMsINC code: MMs00333870

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C(C)C)C(=O)C(NCc1cccnc1)CC(O)=O

InChI:

InChI=1/C13H18N2O4/c1-9(2)19-13(18)11(6-12(16)17)15-8-10-4-3-5-14-7-10/h3-5,7,9,11,15H,6,8H2,1-2H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5719 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -0.80759	SlogP: 1.2325	Reactive groups: 0

Topological Properties
Globularity: 0.090784	Sterimol/B1: 2.63434	Sterimol/B2: 2.9912	Sterimol/B3: 3.8448
Sterimol/B4: 6.89401	Sterimol/L: 15.202

Surface and Volume Properties
Accessible surface: 515.48	Positive charged surface: 357.228	Negative charged surface: 158.252	Volume: 255.75
Hydrophobic surface: 342.374	Hydrophilic surface: 173.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00333871
ASINEX-ZINC04412559