SIAL-ZINC04517441

MMsINC code: MMs03916352

• 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)=44.7645 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: 0.0911719
• Sterimol/B1: 2.41799
• Sterimol/B2: 4.26699
• Sterimol/B3: 6.57783
• Sterimol/B4: 8.24925
• Sterimol/L: 23.735

Surface and Volume Properties

• Accessible surface: 861.782
• Positive charged surface: 630.378
• Negative charged surface: 231.403
• Volume: 463.5
• Hydrophobic surface: 331.05
• Hydrophilic surface: 530.732

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