SIAL-ZINC04517453

MMsINC code: MMs03916354

• Type: Neutral
• Formula: C₂₀H₂₅N₁₀O₉P
• SMILES: P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)CC1O)(O)=O
• InChI: InChI=1/C20H25N10O9P/c21-16-14-17(24-5-23-16)29(6-25-14)13-2-9(10(3-31)37-13)39-40(34,35)36-4-11-8(32)1-12(38-11)30-7-26-15-18(30)27-20(22)28-19(15)33/h5-13,31-32H,1-4H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33)/t8-,9-,10+,11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=43.6924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.455 g/mol
• logS: -3.18172
• SlogP: -2.454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0941526
• Sterimol/B1: 2.28725
• Sterimol/B2: 5.51609
• Sterimol/B3: 5.60149
• Sterimol/B4: 8.46493
• Sterimol/L: 21.9546

Surface and Volume Properties

• Accessible surface: 857.975
• Positive charged surface: 623.993
• Negative charged surface: 233.982
• Volume: 463.625
• Hydrophobic surface: 325.709
• Hydrophilic surface: 532.266

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 14
• 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: 3
• Oprea's lead like rule: 0