NCID-ZINC05822743

MMsINC code: MMs02502640

• Type: Neutral
• Formula: C₂₁H₂₇N₆O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OC)(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C21H27N6O8P/c1-13-11-27(21(30)23-19(13)28)18-10-15(24-26-22)17(35-18)12-34-36(31,33-3)25-16(20(29)32-2)9-14-7-5-4-6-8-14/h4-8,11,15-18H,9-10,12H2,1-3H3,(H,25,31)(H,23,28,30)/t15-,16+,17+,18+,36-/m1/s1

Potential Energy
Epot(MMFF94)=29.962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.455 g/mol
• logS: -2.81978
• SlogP: 1.31067
• Reactive groups: 1

Topological Properties

• Globularity: 0.0606742
• Sterimol/B1: 2.01389
• Sterimol/B2: 3.83186
• Sterimol/B3: 3.86939
• Sterimol/B4: 10.9986
• Sterimol/L: 18.6861

Surface and Volume Properties

• Accessible surface: 768.858
• Positive charged surface: 480.293
• Negative charged surface: 288.565
• Volume: 446.875
• Hydrophobic surface: 507.811
• Hydrophilic surface: 261.047

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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