NCID-ZINC05369042

MMsINC code: MMs02455229

• Type: Neutral
• Formula: C₁₆H₂₈N₆O₁₃
• SMILES: O1C(OC2OC(CNC(=O)N(N=O)C)C(O)C(O)C2O)(CO)C(O)C(O)C1CNC(=O)N(N=O)C
• InChI: InChI=1/C16H28N6O13/c1-21(19-31)14(29)17-3-6-8(24)10(26)11(27)13(33-6)35-16(5-23)12(28)9(25)7(34-16)4-18-15(30)22(2)20-32/h6-13,23-28H,3-5H2,1-2H3,(H,17,29)(H,18,30)/t6-,7+,8+,9-,10+,11+,12-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=168.722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.429 g/mol
• logS: 0.06813
• SlogP: -4.7346
• Reactive groups: 0

Topological Properties

• Globularity: 0.136561
• Sterimol/B1: 2.07237
• Sterimol/B2: 4.48525
• Sterimol/B3: 4.63415
• Sterimol/B4: 11.613
• Sterimol/L: 17.4791

Surface and Volume Properties

• Accessible surface: 741.456
• Positive charged surface: 516.217
• Negative charged surface: 225.239
• Volume: 410.5
• Hydrophobic surface: 443.353
• Hydrophilic surface: 298.103

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0