TIMTEC-ZINC05222258

MMsINC code: MMs03947821

• Type: Ionized
• Formula: C₁₉H₂₃N₈O₅-
• SMILES: O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1N\N=C\c1ccc(N(C)C)cc1)N
• InChI: InChI=1/C19H23N8O5/c1-26(2)10-5-3-9(4-6-10)7-21-25-19-22-12-15(23-18(20)24-16(12)31)27(19)17-14(30)13(29)11(8-28)32-17/h3-7,11,13-14,17,28-29H,8H2,1-2H3,(H,22,25)(H3,20,23,24,31)/q-1/b21-7+/t11-,13+,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=66.7139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.444 g/mol
• logS: -2.88836
• SlogP: -0.7701
• Reactive groups: 0

Topological Properties

• Globularity: 0.0380275
• Sterimol/B1: 3.5181
• Sterimol/B2: 4.74095
• Sterimol/B3: 5.82918
• Sterimol/B4: 6.9191
• Sterimol/L: 19.8202

Surface and Volume Properties

• Accessible surface: 702.791
• Positive charged surface: 487.092
• Negative charged surface: 215.699
• Volume: 387.375
• Hydrophobic surface: 388.117
• Hydrophilic surface: 314.674

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1