NCID-ZINC01565415

MMsINC code: MMs02226964

• Type: Neutral
• Formula: C₁₅H₁₈N₅O₈P
• SMILES: P(OCC1OC(n2c3ncnc(NCc4occc4)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11+,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=23.4278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.31 g/mol
• logS: -2.34531
• SlogP: -0.9484
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558305
• Sterimol/B1: 2.91311
• Sterimol/B2: 3.6918
• Sterimol/B3: 5.01688
• Sterimol/B4: 6.83658
• Sterimol/L: 19.6339

Surface and Volume Properties

• Accessible surface: 675.149
• Positive charged surface: 441.83
• Negative charged surface: 233.319
• Volume: 344.5
• Hydrophobic surface: 332.445
• Hydrophilic surface: 342.704

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1