NCID-ZINC05545570

MMsINC code: MMs02473723

• Type: Neutral
• Formula: C₂₀H₂₄N₉O₉P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC1OC(n2c3N=CNC(=O)c3nc2)CC1)(O)=O
• InChI: InChI=1/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)/t11-,12-,13-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=22.5973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.44 g/mol
• logS: -2.82968
• SlogP: 0.3723
• Reactive groups: 1

Topological Properties

• Globularity: 0.0486926
• Sterimol/B1: 2.22685
• Sterimol/B2: 3.10074
• Sterimol/B3: 5.42361
• Sterimol/B4: 10.5293
• Sterimol/L: 19.6248

Surface and Volume Properties

• Accessible surface: 858.614
• Positive charged surface: 531.112
• Negative charged surface: 327.502
• Volume: 452.875
• Hydrophobic surface: 419.522
• Hydrophilic surface: 439.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 13
• Acid groups: 0
• 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