SIAL-ZINC04543462

MMsINC code: MMs03921531

• Type: Neutral
• Formula: C₂₀H₂₅N₁₀O₁₀P
• SMILES: P(OC1CC(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)CC1O)(O)=O
• InChI: InChI=1/C20H25N10O10P/c21-19-25-15-13(17(33)27-19)23-5-29(15)11-1-7(32)10(39-11)4-37-41(35,36)40-8-2-12(38-9(8)3-31)30-6-24-14-16(30)26-20(22)28-18(14)34/h5-12,31-32H,1-4H2,(H,35,36)(H3,21,25,27,33)(H3,22,26,28,34)/t7-,8-,9-,10+,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=26.3097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.454 g/mol
• logS: -2.8847
• SlogP: -3.2898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758251
• Sterimol/B1: 3.21935
• Sterimol/B2: 5.78556
• Sterimol/B3: 6.15142
• Sterimol/B4: 6.97734
• Sterimol/L: 20.3372

Surface and Volume Properties

• Accessible surface: 864.656
• Positive charged surface: 591.179
• Negative charged surface: 273.477
• Volume: 471.5
• Hydrophobic surface: 308.137
• Hydrophilic surface: 556.519

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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