NCID-ZINC05809739

MMsINC code: MMs02499510

• Type: Neutral
• Formula: C₁₀H₁₃N₃O₇
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C(=O)N)C(=O)NC1=O
• InChI: InChI=1/C10H13N3O7/c11-7(17)3-1-13(10(19)12-8(3)18)9-6(16)5(15)4(2-14)20-9/h1,4-6,9,14-16H,2H2,(H2,11,17)(H,12,18,19)/t4-,5+,6-,9-/m0/s1

Potential Energy
Epot(MMFF94)=42.2367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.228 g/mol
• logS: -0.1598
• SlogP: -3.6536
• Reactive groups: 0

Topological Properties

• Globularity: 0.0684242
• Sterimol/B1: 2.94658
• Sterimol/B2: 3.87557
• Sterimol/B3: 4.39754
• Sterimol/B4: 5.16031
• Sterimol/L: 12.4937

Surface and Volume Properties

• Accessible surface: 456.6
• Positive charged surface: 306.632
• Negative charged surface: 149.969
• Volume: 225.25
• Hydrophobic surface: 118.599
• Hydrophilic surface: 338.001

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: 0