TIMTEC-ZINC05222258

MMsINC code: MMs03947820

• Type: Neutral
• Formula: C₁₉H₂₄N₈O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N\N=C\c1ccc(N(C)C)cc1)N
• InChI: InChI=1/C19H24N8O5/c1-26(2)10-5-3-9(4-6-10)7-21-25-19-22-12-15(23-18(20)24-16(12)31)27(19)17-14(30)13(29)11(8-28)32-17/h3-7,11,13-14,17,28-30H,8H2,1-2H3,(H,22,25)(H3,20,23,24,31)/b21-7+/t11-,13+,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=129.385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.452 g/mol
• logS: -2.81684
• SlogP: -1.2083
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381229
• Sterimol/B1: 4.15595
• Sterimol/B2: 4.23693
• Sterimol/B3: 6.19811
• Sterimol/B4: 6.99815
• Sterimol/L: 19.0246

Surface and Volume Properties

• Accessible surface: 712.351
• Positive charged surface: 530.258
• Negative charged surface: 182.093
• Volume: 394.625
• Hydrophobic surface: 379.107
• Hydrophilic surface: 333.244

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0