PUBCHEM-ZINC06091556

MMsINC code: MMs03537583

• Type: Neutral
• Formula: C₉H₁₁N₃O₆
• SMILES: O1C(C(=O)N)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C9H11N3O6/c10-7(16)6-4(14)5(15)8(18-6)12-2-1-3(13)11-9(12)17/h1-2,4-6,8,14-15H,(H2,10,16)(H,11,13,17)/t4-,5+,6-,8+/m0/s1

Potential Energy
Epot(MMFF94)=38.4627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 257.202 g/mol
• logS: -0.35275
• SlogP: -3.0161
• Reactive groups: 0

Topological Properties

• Globularity: 0.115234
• Sterimol/B1: 2.46895
• Sterimol/B2: 3.47478
• Sterimol/B3: 4.18712
• Sterimol/B4: 4.36473
• Sterimol/L: 12.8423

Surface and Volume Properties

• Accessible surface: 410.593
• Positive charged surface: 245.261
• Negative charged surface: 165.332
• Volume: 202.75
• Hydrophobic surface: 122.2
• Hydrophilic surface: 288.393

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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