PUBCHEM-ZINC05893261

MMsINC code: MMs03432707

• Type: Neutral
• Formula: C₁₁H₁₆N₅O₅+
• SMILES: O1C(CO)C(O)C(O)C1[n+]1c2NC(=NC(=O)c2n(c1)C)N
• InChI: InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=45.1418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.279 g/mol
• logS: -0.53528
• SlogP: -2.7408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697594
• Sterimol/B1: 2.19966
• Sterimol/B2: 2.98532
• Sterimol/B3: 3.4805
• Sterimol/B4: 8.3295
• Sterimol/L: 13.0328

Surface and Volume Properties

• Accessible surface: 497.361
• Positive charged surface: 394.778
• Negative charged surface: 102.583
• Volume: 252
• Hydrophobic surface: 157.69
• Hydrophilic surface: 339.671

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1