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MMsINC code: MMs03850437

Type: Neutral
Formula: C₈H₁₃N₃O₆

SMILES:

OC(=O)CC(N)C(=O)NCC(=O)NCC(O)=O

InChI:

InChI=1/C8H13N3O6/c9-4(1-6(13)14)8(17)11-2-5(12)10-3-7(15)16/h4H,1-3,9H2,(H,10,12)(H,11,17)(H,13,14)(H,15,16)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8273 kcal/mol

Physical Properties
Molecular Weight: 247.207 g/mol	logS: 0.49936	SlogP: -2.8946	Reactive groups: 0

Topological Properties
Globularity: 0.0306398	Sterimol/B1: 2.43277	Sterimol/B2: 3.35622	Sterimol/B3: 3.48858
Sterimol/B4: 4.404	Sterimol/L: 16.2689

Surface and Volume Properties
Accessible surface: 463.171	Positive charged surface: 298.606	Negative charged surface: 164.565	Volume: 204.875
Hydrophobic surface: 118.251	Hydrophilic surface: 344.92

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs03850438
PUBCHEM-ZINC06753376