NCID-ZINC04919407

MMsINC code: MMs02416284

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(NCC(O)=O)c2nc1)N
• InChI: InChI=1/C12H16N6O6/c13-12-16-9(14-1-5(20)21)6-10(17-12)18(3-15-6)11-8(23)7(22)4(2-19)24-11/h3-4,7-8,11,19,22-23H,1-2H2,(H,20,21)(H3,13,14,16,17)/t4-,7+,8-,11+/m0/s1

Potential Energy
Epot(MMFF94)=88.4196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.296 g/mol
• logS: -1.35672
• SlogP: -2.388
• Reactive groups: 0

Topological Properties

• Globularity: 0.049544
• Sterimol/B1: 2.61165
• Sterimol/B2: 3.46091
• Sterimol/B3: 4.01434
• Sterimol/B4: 6.79446
• Sterimol/L: 16.0635

Surface and Volume Properties

• Accessible surface: 549.674
• Positive charged surface: 412.699
• Negative charged surface: 136.975
• Volume: 275.5
• Hydrophobic surface: 162.672
• Hydrophilic surface: 387.002

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0