NCID-ZINC05161098

MMsINC code: MMs02445515

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(N=NN2CCCC2)C(=O)NC1=O
• InChI: InChI=1/C13H19N5O6/c19-6-8-9(20)10(21)12(24-8)18-5-7(11(22)14-13(18)23)15-16-17-3-1-2-4-17/h5,8-10,12,19-21H,1-4,6H2,(H,14,22,23)/b16-15-/t8-,9+,10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=115.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.324 g/mol
• logS: -0.30187
• SlogP: -1.7184
• Reactive groups: 0

Topological Properties

• Globularity: 0.143083
• Sterimol/B1: 3.47771
• Sterimol/B2: 4.58106
• Sterimol/B3: 4.71316
• Sterimol/B4: 6.4817
• Sterimol/L: 12.3152

Surface and Volume Properties

• Accessible surface: 542.803
• Positive charged surface: 362.921
• Negative charged surface: 179.883
• Volume: 285.75
• Hydrophobic surface: 300.879
• Hydrophilic surface: 241.924

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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