NCID-ZINC05201385

MMsINC code: MMs02447467

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₈
• SMILES: O1C(C)C(O)C(Nc2ncnc(NC3C(O)C(OC3OC)C)c2[N+](=O)[O-])C1OC
• InChI: InChI=1/C16H25N5O8/c1-6-11(22)8(15(26-3)28-6)19-13-10(21(24)25)14(18-5-17-13)20-9-12(23)7(2)29-16(9)27-4/h5-9,11-12,15-16,22-23H,1-4H3,(H2,17,18,19,20)/t6-,7-,8-,9+,11-,12+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=135.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.403 g/mol
• logS: -2.17245
• SlogP: -0.55
• Reactive groups: 0

Topological Properties

• Globularity: 0.0734463
• Sterimol/B1: 2.93292
• Sterimol/B2: 3.77312
• Sterimol/B3: 5.56336
• Sterimol/B4: 6.10516
• Sterimol/L: 17.4528

Surface and Volume Properties

• Accessible surface: 672.015
• Positive charged surface: 518.577
• Negative charged surface: 153.438
• Volume: 361.875
• Hydrophobic surface: 416.839
• Hydrophilic surface: 255.176

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1