NCID-ZINC04621750

MMsINC code: MMs02392136

• Type: Neutral
• Formula: C₁₆H₂₃N₅O₅
• SMILES: O1C(CO)C(O)C(O)C(O)C1n1c2c(nc1)ncnc2NCC=C(C)C
• InChI: InChI=1/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)20-7-21(10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11+,12+,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=90.8758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.39 g/mol
• logS: -1.99275
• SlogP: -0.7277
• Reactive groups: 0

Topological Properties

• Globularity: 0.170638
• Sterimol/B1: 3.30525
• Sterimol/B2: 4.45394
• Sterimol/B3: 4.63707
• Sterimol/B4: 7.08424
• Sterimol/L: 13.4588

Surface and Volume Properties

• Accessible surface: 554.996
• Positive charged surface: 416.775
• Negative charged surface: 138.222
• Volume: 325
• Hydrophobic surface: 310.761
• Hydrophilic surface: 244.235

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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