NCID-ZINC05544802

MMsINC code: MMs02473391

• Type: Neutral
• Formula: C₁₅H₂₁N₅O₁₀
• SMILES: O=C1NC(=NC(NCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)CO)=C1[N+](=O)[O-])N
• InChI: InChI=1/C15H21N5O10/c1-6(22)28-9(12(30-8(3)24)10(5-21)29-7(2)23)4-17-13-11(20(26)27)14(25)19-15(16)18-13/h9-10,12,21H,4-5H2,1-3H3,(H4,16,17,18,19,25)/t9-,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=46.0924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.358 g/mol
• logS: -2.60582
• SlogP: -2.7463
• Reactive groups: 1

Topological Properties

• Globularity: 0.108734
• Sterimol/B1: 2.32168
• Sterimol/B2: 2.3856
• Sterimol/B3: 5.99069
• Sterimol/B4: 10.2927
• Sterimol/L: 15.0288

Surface and Volume Properties

• Accessible surface: 647.271
• Positive charged surface: 415.249
• Negative charged surface: 232.022
• Volume: 353.75
• Hydrophobic surface: 321.423
• Hydrophilic surface: 325.848

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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