ALFAAESAR-ZINC03831428

MMsINC code: MMs00024309

• Type: Neutral
• Formula: C₁₇H₂₁N₄O₉P
• SMILES: P(OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(cc12)C)(O)(O)=O
• InChI: InChI=1/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=28.9786 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.348 g/mol
• logS: -2.87017
• SlogP: -2.03396
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491085
• Sterimol/B1: 2.43168
• Sterimol/B2: 2.87366
• Sterimol/B3: 3.9399
• Sterimol/B4: 10.8717
• Sterimol/L: 17.4719

Surface and Volume Properties

• Accessible surface: 665.594
• Positive charged surface: 377.836
• Negative charged surface: 287.758
• Volume: 367.25
• Hydrophobic surface: 268.533
• Hydrophilic surface: 397.061

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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