NCID-ZINC04513974

MMsINC code: MMs02388825

• Type: Ionized
• Formula: C₁₉H₂₃N₇O₁₂P-
• SMILES: P(OC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(=O)[O-]
• InChI: InChI=1/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)18-13(31)14(7(3-27)36-18)38-39(33,34)35-4-8-11(29)12(30)17(37-8)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/p-1/t7-,8-,11+,12+,13+,14+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=18.7987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.404 g/mol
• logS: -1.65061
• SlogP: -4.9332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708437
• Sterimol/B1: 3.17153
• Sterimol/B2: 4.45576
• Sterimol/B3: 4.74966
• Sterimol/B4: 7.95933
• Sterimol/L: 20.9493

Surface and Volume Properties

• Accessible surface: 769.388
• Positive charged surface: 494.363
• Negative charged surface: 275.025
• Volume: 439.875
• Hydrophobic surface: 285.862
• Hydrophilic surface: 483.526

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 13
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0