NCID-ZINC05807945

MMsINC code: MMs02498062

• 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)=37.1476 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: 0.0346678
• Sterimol/B1: 3.26348
• Sterimol/B2: 3.57182
• Sterimol/B3: 5.1932
• Sterimol/B4: 5.75017
• Sterimol/L: 17.2899

Surface and Volume Properties

• Accessible surface: 576.86
• Positive charged surface: 392.312
• Negative charged surface: 184.548
• Volume: 291.25
• Hydrophobic surface: 225.934
• Hydrophilic surface: 350.926

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