NCID-ZINC05544800

MMsINC code: MMs02473389

• 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)=49.0819 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: 0.12205
• Sterimol/B1: 2.24452
• Sterimol/B2: 2.50518
• Sterimol/B3: 6.5661
• Sterimol/B4: 9.45365
• Sterimol/L: 15.0254

Surface and Volume Properties

• Accessible surface: 659.814
• Positive charged surface: 421.653
• Negative charged surface: 238.161
• Volume: 354
• Hydrophobic surface: 327.03
• Hydrophilic surface: 332.784

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