MMsINC Database Search


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MMsINC code: MMs00482295

Type: Ionized
Formula: C₉H₁₄N₃O₆-

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])CNC(=O)C[NH3+]

InChI:

InChI=1/C9H15N3O6/c10-3-6(13)11-4-7(14)12-5(9(17)18)1-2-8(15)16/h5H,1-4,10H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2934 kcal/mol

Physical Properties
Molecular Weight: 260.226 g/mol	logS: -0.19892	SlogP: -5.8907	Reactive groups: 0

Topological Properties
Globularity: 0.0492048	Sterimol/B1: 3.15631	Sterimol/B2: 3.56152	Sterimol/B3: 5.03658
Sterimol/B4: 5.31406	Sterimol/L: 14.2849

Surface and Volume Properties
Accessible surface: 484.234	Positive charged surface: 294.695	Negative charged surface: 189.539	Volume: 221.75
Hydrophobic surface: 134.715	Hydrophilic surface: 349.519

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

search links for this molecule:

Parent related molecule:

MMs00482294
BACHEM-ZINC01576189