NCID-ZINC05369045

MMsINC code: MMs02455235

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=193.329 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: 0.367598
• Sterimol/B1: 2.38778
• Sterimol/B2: 3.63647
• Sterimol/B3: 6.69643
• Sterimol/B4: 7.37938
• Sterimol/L: 14.1359

Surface and Volume Properties

• Accessible surface: 632.189
• Positive charged surface: 474.349
• Negative charged surface: 157.84
• Volume: 406.125
• Hydrophobic surface: 371.827
• Hydrophilic surface: 260.362

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