NCID-ZINC04877302

MMsINC code: MMs02411355

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N/1C=2N=CNC(=O)C=2N\C\1=N/O
• InChI: InChI=1/C10H13N5O6/c16-1-3-5(17)6(18)9(21-3)15-7-4(13-10(15)14-20)8(19)12-2-11-7/h2-3,5-6,9,16-18,20H,1H2,(H,13,14)(H,11,12,19)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=107.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.243 g/mol
• logS: -0.41964
• SlogP: -3.597
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942447
• Sterimol/B1: 3.00697
• Sterimol/B2: 3.30093
• Sterimol/B3: 3.66997
• Sterimol/B4: 7.98901
• Sterimol/L: 11.9007

Surface and Volume Properties

• Accessible surface: 451.516
• Positive charged surface: 338.71
• Negative charged surface: 112.806
• Volume: 234.375
• Hydrophobic surface: 109.341
• Hydrophilic surface: 342.175

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0