NCID-ZINC04430501

MMsINC code: MMs02388255

• Type: Neutral
• Formula: C₁₇H₂₆N₆O₁₀
• SMILES: O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
• InChI: InChI=1/C17H26N6O10/c18-13-6-14(22-17(19)21-13)23(3-20-6)15-10(29)9(28)12(5(2-25)31-15)33-16-11(30)8(27)7(26)4(1-24)32-16/h3-5,7-12,15-16,24-30H,1-2H2,(H4,18,19,21,22)/t4-,5-,7+,8+,9-,10-,11+,12+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=150.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.427 g/mol
• logS: -0.78999
• SlogP: -5.1172
• Reactive groups: 0

Topological Properties

• Globularity: 0.129415
• Sterimol/B1: 3.41984
• Sterimol/B2: 3.94238
• Sterimol/B3: 4.64697
• Sterimol/B4: 7.04186
• Sterimol/L: 16.67

Surface and Volume Properties

• Accessible surface: 664.419
• Positive charged surface: 532.899
• Negative charged surface: 131.519
• Volume: 384.25
• Hydrophobic surface: 209.368
• Hydrophilic surface: 455.051

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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