NCID-ZINC05849936

MMsINC code: MMs02507606

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₉P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC1OC(N2C=CC(=NC2=O)N)CC1)(O)=O
• InChI: InChI=1/C19H25N8O9P/c1-10-7-27(19(30)23-17(10)28)16-6-12(24-25-21)13(36-16)9-34-37(31,32)33-8-11-2-3-15(35-11)26-5-4-14(20)22-18(26)29/h4-5,7,11-13,15-16H,2-3,6,8-9H2,1H3,(H,31,32)(H2,20,22,29)(H,23,28,30)/t11-,12+,13-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=1.1348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.43 g/mol
• logS: -2.28736
• SlogP: 0.1109
• Reactive groups: 1

Topological Properties

• Globularity: 0.0691677
• Sterimol/B1: 2.03728
• Sterimol/B2: 4.05615
• Sterimol/B3: 4.65243
• Sterimol/B4: 11.482
• Sterimol/L: 17.7885

Surface and Volume Properties

• Accessible surface: 830.071
• Positive charged surface: 492.99
• Negative charged surface: 337.08
• Volume: 438.375
• Hydrophobic surface: 406.409
• Hydrophilic surface: 423.662

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• 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