NCID-ZINC05158670

MMsINC code: MMs02444637

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)C
• InChI: InChI=1/C11H14N4O5/c1-4-13-9-6(10(19)14-4)12-3-15(9)11-8(18)7(17)5(2-16)20-11/h3,5,7-8,11,16-18H,2H2,1H3,(H,13,14,19)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=83.1423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.256 g/mol
• logS: -0.72581
• SlogP: -1.6166
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780981
• Sterimol/B1: 2.47561
• Sterimol/B2: 2.83184
• Sterimol/B3: 4.22198
• Sterimol/B4: 6.20328
• Sterimol/L: 13.7773

Surface and Volume Properties

• Accessible surface: 478.536
• Positive charged surface: 333.86
• Negative charged surface: 144.676
• Volume: 238.125
• Hydrophobic surface: 229.067
• Hydrophilic surface: 249.469

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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