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MMsINC code: MMs00482621

Type: Ionized
Formula: C₈H₁₈N₃O₃+

SMILES:

O=C(NC(CCCC[NH3+])C(=O)[O-])C[NH3+]

InChI:

InChI=1/C8H17N3O3/c9-4-2-1-3-6(8(13)14)11-7(12)5-10/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5458 kcal/mol

Physical Properties
Molecular Weight: 204.25 g/mol	logS: 0.04135	SlogP: -4.1248	Reactive groups: 0

Topological Properties
Globularity: 0.0519892	Sterimol/B1: 2.53631	Sterimol/B2: 3.3771	Sterimol/B3: 3.92987
Sterimol/B4: 4.62524	Sterimol/L: 14.5593

Surface and Volume Properties
Accessible surface: 444.58	Positive charged surface: 353.293	Negative charged surface: 91.2866	Volume: 199.75
Hydrophobic surface: 166.151	Hydrophilic surface: 278.429

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

MMs00482620
BACHEM-ZINC01737956