PUBCHEM-ZINC05386549

MMsINC code: MMs03255037

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₄
• SMILES: O1CC(O)C(O)C(O)C1n1c2c(nc1)ncnc2NCc1ccccc1
• InChI: InChI=1/C17H19N5O4/c23-11-7-26-17(14(25)13(11)24)22-9-21-16-12(22)15(19-8-20-16)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=76.7666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.37 g/mol
• logS: -2.80616
• SlogP: 0.4118
• Reactive groups: 0

Topological Properties

• Globularity: 0.179242
• Sterimol/B1: 3.41735
• Sterimol/B2: 3.5719
• Sterimol/B3: 3.91092
• Sterimol/B4: 9.31061
• Sterimol/L: 12.2857

Surface and Volume Properties

• Accessible surface: 564.463
• Positive charged surface: 407.334
• Negative charged surface: 157.129
• Volume: 319.25
• Hydrophobic surface: 344.373
• Hydrophilic surface: 220.09

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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