NCID-ZINC05700171

MMsINC code: MMs02486611

• Type: Neutral
• Formula: C₁₂H₁₉N₃O₆
• SMILES: O1C(CO)C(O)C(O)C(N(C)C)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C12H19N3O6/c1-14(2)8-10(19)9(18)6(5-16)21-11(8)15-4-3-7(17)13-12(15)20/h3-4,6,8-11,16,18-19H,5H2,1-2H3,(H,13,17,20)/t6-,8+,9+,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=113.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.299 g/mol
• logS: 0.23046
• SlogP: -2.5789
• Reactive groups: 0

Topological Properties

• Globularity: 0.244327
• Sterimol/B1: 2.71131
• Sterimol/B2: 3.4994
• Sterimol/B3: 5.17319
• Sterimol/B4: 6.72734
• Sterimol/L: 12.533

Surface and Volume Properties

• Accessible surface: 466.534
• Positive charged surface: 344.73
• Negative charged surface: 121.803
• Volume: 255.125
• Hydrophobic surface: 237.758
• Hydrophilic surface: 228.776

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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