SIAL-ZINC04517435

MMsINC code: MMs03916351

• Type: Ionized
• Formula: C₂₀H₂₄N₁₀O₉P-
• 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)/p-1/t8-,9+,10+,11-,12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=8.95098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.447 g/mol
• logS: -3.25324
• SlogP: -3.086
• Reactive groups: 0

Topological Properties

• Globularity: 0.0499779
• Sterimol/B1: 2.80033
• Sterimol/B2: 4.12379
• Sterimol/B3: 5.13086
• Sterimol/B4: 7.89709
• Sterimol/L: 23.8554

Surface and Volume Properties

• Accessible surface: 822.341
• Positive charged surface: 568.301
• Negative charged surface: 254.04
• Volume: 461.5
• Hydrophobic surface: 330.155
• Hydrophilic surface: 492.186

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 12
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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