NCID-ZINC05700126

MMsINC code: MMs02486578

• Type: Neutral
• Formula: C₁₀H₁₅N₃O₆
• SMILES: O1C(CO)C(O)C(O)C(N)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H15N3O6/c11-6-8(17)7(16)4(3-14)19-9(6)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)=55.8408 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: 0.135601
• Sterimol/B1: 2.85752
• Sterimol/B2: 3.60601
• Sterimol/B3: 3.86969
• Sterimol/B4: 6.28616
• Sterimol/L: 12.4641

Surface and Volume Properties

• Accessible surface: 439.088
• Positive charged surface: 299.704
• Negative charged surface: 139.384
• Volume: 223.875
• Hydrophobic surface: 164.078
• Hydrophilic surface: 275.01

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