PUBCHEM-ZINC05115962

MMsINC code: MMs03203759

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅
• SMILES: O1C(C(O)C)C(O)C(O)C1n1c2c(nc1)NC=NC2=O
• InChI: InChI=1/C11H14N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-9-5(15)10(19)13-2-12-9/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6+,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=56.0872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.256 g/mol
• logS: -0.94194
• SlogP: -1.4274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0732197
• Sterimol/B1: 2.16214
• Sterimol/B2: 2.61904
• Sterimol/B3: 3.76479
• Sterimol/B4: 6.44187
• Sterimol/L: 14.1688

Surface and Volume Properties

• Accessible surface: 463.147
• Positive charged surface: 335.405
• Negative charged surface: 127.742
• Volume: 237.375
• Hydrophobic surface: 174.599
• Hydrophilic surface: 288.548

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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