NCID-ZINC04962998

MMsINC code: MMs02419620

• Type: Ionized
• Formula: C₁₈H₂₃N₅O₁₃P-
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(=O)[O-]
• InChI: InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)15-12(27)11(26)8(35-15)6-33-37(31,32)36-14-7(5-24)34-16(13(14)28)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)/p-1/t7-,8-,11+,12+,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=4.46985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.378 g/mol
• logS: -0.76034
• SlogP: -5.3168
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866216
• Sterimol/B1: 3.94085
• Sterimol/B2: 4.40361
• Sterimol/B3: 5.47502
• Sterimol/B4: 9.10128
• Sterimol/L: 18.2957

Surface and Volume Properties

• Accessible surface: 765.945
• Positive charged surface: 442.934
• Negative charged surface: 323.01
• Volume: 425
• Hydrophobic surface: 279.197
• Hydrophilic surface: 486.748

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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