NCID-ZINC05822752

MMsINC code: MMs02502647

• Type: Neutral
• Formula: C₂₃H₂₈N₇O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OC)(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C23H28N7O8P/c1-13-11-30(23(33)26-21(13)31)20-9-17(27-29-24)19(38-20)12-37-39(34,36-3)28-18(22(32)35-2)8-14-10-25-16-7-5-4-6-15(14)16/h4-7,10-11,17-20,25H,8-9,12H2,1-3H3,(H,28,34)(H,26,31,33)/t17-,18-,19-,20+,39+/m0/s1

Potential Energy
Epot(MMFF94)=51.7854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.492 g/mol
• logS: -3.10968
• SlogP: 1.79197
• Reactive groups: 1

Topological Properties

• Globularity: 0.127036
• Sterimol/B1: 2.38741
• Sterimol/B2: 4.01649
• Sterimol/B3: 6.35866
• Sterimol/B4: 10.3696
• Sterimol/L: 18.4761

Surface and Volume Properties

• Accessible surface: 771.87
• Positive charged surface: 465.436
• Negative charged surface: 304.21
• Volume: 477.25
• Hydrophobic surface: 465.916
• Hydrophilic surface: 305.954

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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