NCID-ZINC05807943

MMsINC code: MMs02498060

• Type: Neutral
• Formula: C₁₃H₁₇N₃O₉
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C(=O)NC(OCC)=O)C(=O)NC1=O
• InChI: InChI=1/C13H17N3O9/c1-2-24-13(23)15-10(21)5-3-16(12(22)14-9(5)20)11-8(19)7(18)6(4-17)25-11/h3,6-8,11,17-19H,2,4H2,1H3,(H,14,20,22)(H,15,21,23)/t6-,7+,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=41.9749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.291 g/mol
• logS: -0.84515
• SlogP: -2.8662
• Reactive groups: 0

Topological Properties

• Globularity: 0.042577
• Sterimol/B1: 3.24427
• Sterimol/B2: 3.64329
• Sterimol/B3: 5.03819
• Sterimol/B4: 5.85379
• Sterimol/L: 17.2693

Surface and Volume Properties

• Accessible surface: 574.15
• Positive charged surface: 397.552
• Negative charged surface: 176.598
• Volume: 289.875
• Hydrophobic surface: 232.48
• Hydrophilic surface: 341.67

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1