NCID-ZINC04962988

MMsINC code: MMs02419608

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₆
• SMILES: O1C(CO)C(O)C(O)C(N)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H17N3O6/c1-4-2-14(11(19)13-9(4)18)10-6(12)8(17)7(16)5(3-15)20-10/h2,5-8,10,15-17H,3,12H2,1H3,(H,13,18,19)/t5-,6-,7+,8-,10+/m0/s1

Potential Energy
Epot(MMFF94)=102.178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.272 g/mol
• logS: 0.42004
• SlogP: -2.7917
• Reactive groups: 0

Topological Properties

• Globularity: 0.243426
• Sterimol/B1: 2.26542
• Sterimol/B2: 4.37939
• Sterimol/B3: 5.166
• Sterimol/B4: 5.2631
• Sterimol/L: 11.4032

Surface and Volume Properties

• Accessible surface: 453.331
• Positive charged surface: 318.603
• Negative charged surface: 134.729
• Volume: 238.625
• Hydrophobic surface: 172.4
• Hydrophilic surface: 280.931

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: 1