NCID-ZINC05369042

MMsINC code: MMs02455230

• Type: Ionized
• Formula: C₁₆H₂₇N₆O₁₃-
• 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/C16H27N6O13/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/h6-13,23-27H,3-5H2,1-2H3,(H,17,29)(H,18,30)/q-1/t6-,7+,8+,9-,10+,11+,12-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=79.6495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.421 g/mol
• logS: -0.00339
• SlogP: -4.2964
• Reactive groups: 0

Topological Properties

• Globularity: 0.110017
• Sterimol/B1: 2.71928
• Sterimol/B2: 4.0438
• Sterimol/B3: 5.81089
• Sterimol/B4: 10.5535
• Sterimol/L: 17.8357

Surface and Volume Properties

• Accessible surface: 717.465
• Positive charged surface: 453.171
• Negative charged surface: 264.294
• Volume: 408.875
• Hydrophobic surface: 459.888
• Hydrophilic surface: 257.577

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 14
• Acid groups: 1
• 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