SIAL-ZINC05274056

MMsINC code: MMs03927457

• Type: Ionized
• Formula: C₁₉H₂₃N₇O₁₃P-
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)[O-]
• InChI: InChI=1/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-11(30)10(29)7(38-16)4-36-40(34,35)39-13-6(3-27)37-17(12(13)31)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/p-1/t6-,7+,10-,11-,12+,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=-0.708772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.403 g/mol
• logS: -1.35359
• SlogP: -5.769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0919702
• Sterimol/B1: 3.97438
• Sterimol/B2: 4.02525
• Sterimol/B3: 4.9129
• Sterimol/B4: 8.32327
• Sterimol/L: 18.3049

Surface and Volume Properties

• Accessible surface: 793.698
• Positive charged surface: 489.272
• Negative charged surface: 304.426
• Volume: 447.875
• Hydrophobic surface: 276.367
• Hydrophilic surface: 517.331

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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