PUBCHEM-ZINC06524829

MMsINC code: MMs03782875

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

Potential Energy
Epot(MMFF94)=55.1605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.228 g/mol
• logS: 0.23861
• SlogP: -3.0895
• Reactive groups: 0

Topological Properties

• Globularity: 0.130461
• Sterimol/B1: 2.70028
• Sterimol/B2: 4.05763
• Sterimol/B3: 4.89525
• Sterimol/B4: 5.14385
• Sterimol/L: 13.1183

Surface and Volume Properties

• Accessible surface: 453.081
• Positive charged surface: 277.202
• Negative charged surface: 175.879
• Volume: 226.375
• Hydrophobic surface: 126.221
• Hydrophilic surface: 326.86

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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