PUBCHEM-ZINC05161863

MMsINC code: MMs03217339

• Type: Neutral
• Formula: C₁₇H₂₀N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1
• InChI: InChI=1/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=109.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.385 g/mol
• logS: -2.52704
• SlogP: -0.006
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413217
• Sterimol/B1: 2.66475
• Sterimol/B2: 4.84556
• Sterimol/B3: 5.33548
• Sterimol/B4: 5.49371
• Sterimol/L: 18.8965

Surface and Volume Properties

• Accessible surface: 636.703
• Positive charged surface: 481.255
• Negative charged surface: 155.448
• Volume: 333.375
• Hydrophobic surface: 332.733
• Hydrophilic surface: 303.97

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1