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MMsINC code: MMs02261075

Type: Ionized
Formula: C₇H₁₆N₃O₄+

SMILES:

O(CC[NH+](CCOC(=O)N)C)C(=O)N

InChI:

InChI=1/C7H15N3O4/c1-10(2-4-13-6(8)11)3-5-14-7(9)12/h2-5H2,1H3,(H2,8,11)(H2,9,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.3978 kcal/mol

Physical Properties
Molecular Weight: 206.222 g/mol	logS: -0.1748	SlogP: -2.3083	Reactive groups: 0

Topological Properties
Globularity: 0.232118	Sterimol/B1: 2.32656	Sterimol/B2: 4.64244	Sterimol/B3: 4.88918
Sterimol/B4: 5.11821	Sterimol/L: 10.1047

Surface and Volume Properties
Accessible surface: 404.352	Positive charged surface: 323.482	Negative charged surface: 80.8699	Volume: 194
Hydrophobic surface: 172.335	Hydrophilic surface: 232.017

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

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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Parent related molecule:

MMs02261074
NCID-ZINC01610203