NCID-ZINC05822760

MMsINC code: MMs02502653

• Type: Neutral
• Formula: C₂₂H₂₆N₇O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C22H26N7O8P/c1-12-10-29(22(32)25-20(12)30)19-8-16(26-28-23)18(37-19)11-36-38(33,34)27-17(21(31)35-2)7-13-9-24-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,24H,7-8,11H2,1-2H3,(H,25,30,32)(H2,27,33,34)/t16-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=17.0165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.465 g/mol
• logS: -2.7645
• SlogP: 1.13787
• Reactive groups: 1

Topological Properties

• Globularity: 0.121136
• Sterimol/B1: 2.53124
• Sterimol/B2: 4.76214
• Sterimol/B3: 4.77087
• Sterimol/B4: 9.66925
• Sterimol/L: 19.7981

Surface and Volume Properties

• Accessible surface: 789.974
• Positive charged surface: 471.331
• Negative charged surface: 315.862
• Volume: 461.625
• Hydrophobic surface: 467.244
• Hydrophilic surface: 322.73

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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