NCID-ZINC01669225

MMsINC code: MMs02305350

• Type: Neutral
• Formula: C₁₈H₂₂N₃O₉P
• SMILES: P(OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Cc2cc(C)c(cc12)C)(O)(O)=O
• InChI: InChI=1/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=11.357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.36 g/mol
• logS: -2.9035
• SlogP: -1.72306
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465665
• Sterimol/B1: 2.83421
• Sterimol/B2: 3.01992
• Sterimol/B3: 4.025
• Sterimol/B4: 10.2453
• Sterimol/L: 17.5016

Surface and Volume Properties

• Accessible surface: 670.244
• Positive charged surface: 384.488
• Negative charged surface: 285.756
• Volume: 372.375
• Hydrophobic surface: 303.786
• Hydrophilic surface: 366.458

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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