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MMsINC code: MMs02218882

Type: Neutral
Formula: C₆H₁₀N₂O₄

SMILES:

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

InChI:

InChI=1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1316 kcal/mol

Physical Properties
Molecular Weight: 174.156 g/mol	logS: 0.06448	SlogP: -0.49893	Reactive groups: 0

Topological Properties
Globularity: 0.114797	Sterimol/B1: 2.60089	Sterimol/B2: 3.03272	Sterimol/B3: 3.79355
Sterimol/B4: 4.92791	Sterimol/L: 10.8239

Surface and Volume Properties
Accessible surface: 353.427	Positive charged surface: 222.971	Negative charged surface: 130.456	Volume: 149.875
Hydrophobic surface: 88.7189	Hydrophilic surface: 264.7081

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02218883
NCID-ZINC01532658