NCID-ZINC05758582

MMsINC code: MMs02494820

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₆
• SMILES: O1C(CO)C(O)C(N)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H15N3O6/c11-6-7(16)4(3-14)19-9(8(6)17)13-2-1-5(15)12-10(13)18/h1-2,4,6-9,14,16-17H,3,11H2,(H,12,15,18)/t4-,6+,7+,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=86.3619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.245 g/mol
• logS: 0.43699
• SlogP: -3.1818
• Reactive groups: 0

Topological Properties

• Globularity: 0.233723
• Sterimol/B1: 3.08617
• Sterimol/B2: 3.83584
• Sterimol/B3: 4.34752
• Sterimol/B4: 6.2685
• Sterimol/L: 11.425

Surface and Volume Properties

• Accessible surface: 429.995
• Positive charged surface: 298.603
• Negative charged surface: 131.392
• Volume: 223.625
• Hydrophobic surface: 150.769
• Hydrophilic surface: 279.226

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1