NCID-ZINC05807989

MMsINC code: MMs02498093

• Type: Neutral
• Formula: C₁₂H₁₅N₃O₉
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C(=O)NC(OC)=O)C(=O)NC1=O
• InChI: InChI=1/C12H15N3O9/c1-23-12(22)14-9(20)4-2-15(11(21)13-8(4)19)10-7(18)6(17)5(3-16)24-10/h2,5-7,10,16-18H,3H2,1H3,(H,13,19,21)(H,14,20,22)/t5-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=39.3581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.264 g/mol
• logS: -0.51794
• SlogP: -3.2563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0426006
• Sterimol/B1: 3.25665
• Sterimol/B2: 3.56105
• Sterimol/B3: 4.36937
• Sterimol/B4: 6.52258
• Sterimol/L: 16.1056

Surface and Volume Properties

• Accessible surface: 544.937
• Positive charged surface: 378.637
• Negative charged surface: 166.3
• Volume: 272.25
• Hydrophobic surface: 212.643
• Hydrophilic surface: 332.294

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