PUBCHEM-ZINC04536226

MMsINC code: MMs03131140

• Type: Ionized
• Formula: C₁₉H₂₄N₈O₁₂P-
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)[O-]
• InChI: InChI=1/C19H25N8O12P/c20-8-1-2-26(19(33)23-8)17-12(31)13(6(3-28)37-17)39-40(34,35)36-4-7-10(29)11(30)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32)/p-1/t6-,7+,10-,11-,12-,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=7.18439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 587.419 g/mol
• logS: -1.55435
• SlogP: -5.528
• Reactive groups: 0

Topological Properties

• Globularity: 0.0843708
• Sterimol/B1: 3.74074
• Sterimol/B2: 4.78785
• Sterimol/B3: 4.96464
• Sterimol/B4: 8.57201
• Sterimol/L: 19.7976

Surface and Volume Properties

• Accessible surface: 807.497
• Positive charged surface: 500.877
• Negative charged surface: 306.62
• Volume: 450.875
• Hydrophobic surface: 267.331
• Hydrophilic surface: 540.166

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0