ALFAAESAR-ZINC03831426

MMsINC code: MMs00024305

• 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)=29.1677 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: 0.048833
• Sterimol/B1: 2.55775
• Sterimol/B2: 2.90711
• Sterimol/B3: 4.04351
• Sterimol/B4: 10.5784
• Sterimol/L: 17.7979

Surface and Volume Properties

• Accessible surface: 673.71
• Positive charged surface: 383.399
• Negative charged surface: 290.311
• Volume: 368.25
• Hydrophobic surface: 267.661
• Hydrophilic surface: 406.049

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