NCID-ZINC05202350

MMsINC code: MMs02447952

• Type: Neutral
• Formula: C₁₄H₂₃N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(N=NN(CCCC)C)C(=O)NC1=O
• InChI: InChI=1/C14H23N5O6/c1-3-4-5-18(2)17-16-8-6-19(14(24)15-12(8)23)13-11(22)10(21)9(7-20)25-13/h6,9-11,13,20-22H,3-5,7H2,1-2H3,(H,15,23,24)/b17-16+/t9-,10+,11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=92.3997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.367 g/mol
• logS: -0.79369
• SlogP: -1.0823
• Reactive groups: 0

Topological Properties

• Globularity: 0.171047
• Sterimol/B1: 2.90741
• Sterimol/B2: 3.72927
• Sterimol/B3: 6.40755
• Sterimol/B4: 7.90713
• Sterimol/L: 14.2423

Surface and Volume Properties

• Accessible surface: 602.537
• Positive charged surface: 438.448
• Negative charged surface: 164.089
• Volume: 317.75
• Hydrophobic surface: 310.787
• Hydrophilic surface: 291.75

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