NCID-ZINC05742686

MMsINC code: MMs02493590

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

Potential Energy
Epot(MMFF94)=96.6147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.245 g/mol
• logS: 0.13013
• SlogP: -2.9072
• Reactive groups: 0

Topological Properties

• Globularity: 0.19937
• Sterimol/B1: 2.88941
• Sterimol/B2: 4.05876
• Sterimol/B3: 4.55147
• Sterimol/B4: 6.23877
• Sterimol/L: 11.6575

Surface and Volume Properties

• Accessible surface: 436.522
• Positive charged surface: 308.735
• Negative charged surface: 127.786
• Volume: 223.625
• Hydrophobic surface: 143.478
• Hydrophilic surface: 293.044

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