PUBCHEM-ZINC04517476

MMsINC code: MMs03127389

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₉P
• SMILES: P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(n2c3ncnc(N)c3nc2)CC1O)(O)=O
• InChI: InChI=1/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11+,12-,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=47.4281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.43 g/mol
• logS: -2.58847
• SlogP: -2.0018
• Reactive groups: 0

Topological Properties

• Globularity: 0.047818
• Sterimol/B1: 4.22754
• Sterimol/B2: 4.24418
• Sterimol/B3: 5.40728
• Sterimol/B4: 5.93173
• Sterimol/L: 22.214

Surface and Volume Properties

• Accessible surface: 799.484
• Positive charged surface: 560.091
• Negative charged surface: 239.393
• Volume: 436.5
• Hydrophobic surface: 320.525
• Hydrophilic surface: 478.959

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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