NCID-ZINC01556354

MMsINC code: MMs02219818

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cnc(C(=O)N)c1C(=O)N
• InChI: InChI=1/C10H14N4O6/c11-8(18)4-5(9(12)19)14(2-13-4)10-7(17)6(16)3(1-15)20-10/h2-3,6-7,10,15-17H,1H2,(H2,11,18)(H2,12,19)/t3-,6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=62.3382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.244 g/mol
• logS: -0.25778
• SlogP: -3.2121
• Reactive groups: 0

Topological Properties

• Globularity: 0.126397
• Sterimol/B1: 2.23165
• Sterimol/B2: 3.56731
• Sterimol/B3: 4.2778
• Sterimol/B4: 6.1555
• Sterimol/L: 13.7235

Surface and Volume Properties

• Accessible surface: 477.947
• Positive charged surface: 343.592
• Negative charged surface: 134.356
• Volume: 235.625
• Hydrophobic surface: 129.286
• Hydrophilic surface: 348.661

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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