NCID-ZINC05844257

MMsINC code: MMs02506326

• Type: Neutral
• Formula: C₂₃H₂₈N₇O₇P
• SMILES: P(O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)CCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-]
• InChI: InChI=1/C23H28N7O7P/c1-13-12-30(23(33)26-21(13)31)20-10-17(27-29-24)19(37-20)7-8-38(34,35)28-18(22(32)36-2)9-14-11-25-16-6-4-3-5-15(14)16/h3-6,11-12,17-20,25H,7-10H2,1-2H3,(H,26,31,33)(H2,28,34,35)/t17-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=41.2548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.493 g/mol
• logS: -2.71171
• SlogP: 1.59637
• Reactive groups: 1

Topological Properties

• Globularity: 0.156195
• Sterimol/B1: 2.82756
• Sterimol/B2: 5.37082
• Sterimol/B3: 8.20536
• Sterimol/B4: 9.41948
• Sterimol/L: 18.3593

Surface and Volume Properties

• Accessible surface: 823.608
• Positive charged surface: 501.385
• Negative charged surface: 319.724
• Volume: 471.25
• Hydrophobic surface: 509.85
• Hydrophilic surface: 313.758

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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