NCID-ZINC04876781

MMsINC code: MMs02411051

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅
• SMILES: O1C(C)C(O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C11H14N4O5/c1-4-6(16)7(17)8(18)11(20-4)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6+,7-,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=80.7801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.256 g/mol
• logS: -0.94194
• SlogP: -1.6182
• Reactive groups: 0

Topological Properties

• Globularity: 0.165862
• Sterimol/B1: 2.14018
• Sterimol/B2: 3.27864
• Sterimol/B3: 4.57668
• Sterimol/B4: 6.00068
• Sterimol/L: 13.6071

Surface and Volume Properties

• Accessible surface: 457.826
• Positive charged surface: 329.807
• Negative charged surface: 128.019
• Volume: 235.25
• Hydrophobic surface: 178.533
• Hydrophilic surface: 279.293

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