NCID-ZINC05119373

MMsINC code: MMs02442862

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N/C(/N\C(=N\O)\c2nc1)=N\O
• InChI: InChI=1/C10H14N6O6/c17-1-3-5(18)6(19)9(22-3)16-2-11-4-7(14-20)12-10(15-21)13-8(4)16/h2-3,5-6,9,17-21H,1H2,(H2,12,13,14,15)/t3-,5+,6+,9+/m0/s1

Potential Energy
Epot(MMFF94)=140.092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.258 g/mol
• logS: -0.09534
• SlogP: -2.5138
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602669
• Sterimol/B1: 2.79278
• Sterimol/B2: 2.84669
• Sterimol/B3: 3.68696
• Sterimol/B4: 6.21067
• Sterimol/L: 13.9975

Surface and Volume Properties

• Accessible surface: 498.467
• Positive charged surface: 335.71
• Negative charged surface: 162.757
• Volume: 248.625
• Hydrophobic surface: 129.277
• Hydrophilic surface: 369.19

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• 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