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MMsINC code: MMs00483404

Type: Neutral
Formula: C₉H₁₇N₃O₅

SMILES:

OC(C(N)C(=O)NC(CCC(=O)N)C(O)=O)C

InChI:

InChI=1/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5024 kcal/mol

Physical Properties
Molecular Weight: 247.251 g/mol	logS: 0.06277	SlogP: -2.4706	Reactive groups: 0

Topological Properties
Globularity: 0.0940672	Sterimol/B1: 2.22647	Sterimol/B2: 3.27966	Sterimol/B3: 4.55479
Sterimol/B4: 6.73565	Sterimol/L: 13.1413

Surface and Volume Properties
Accessible surface: 461.236	Positive charged surface: 309.806	Negative charged surface: 151.43	Volume: 220.5
Hydrophobic surface: 140.586	Hydrophilic surface: 320.65

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00483405
BACHEM-ZINC02522621