NCID-ZINC04901350

MMsINC code: MMs02415507

• Type: Neutral
• Formula: C₁₀H₁₃N₃O₇
• SMILES: O1C(C(=O)N)C(O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C10H13N3O7/c11-8(18)7-5(16)4(15)6(17)9(20-7)13-2-1-3(14)12-10(13)19/h1-2,4-7,9,15-17H,(H2,11,18)(H,12,14,19)/t4-,5+,6+,7-,9-/m1/s1

Potential Energy
Epot(MMFF94)=89.1291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.228 g/mol
• logS: -0.15021
• SlogP: -3.6552
• Reactive groups: 0

Topological Properties

• Globularity: 0.257484
• Sterimol/B1: 2.26205
• Sterimol/B2: 4.34354
• Sterimol/B3: 4.66515
• Sterimol/B4: 5.05457
• Sterimol/L: 11.1313

Surface and Volume Properties

• Accessible surface: 434.476
• Positive charged surface: 263.323
• Negative charged surface: 171.153
• Volume: 221.25
• Hydrophobic surface: 100.613
• Hydrophilic surface: 333.863

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0