NCID-ZINC04963889

MMsINC code: MMs02420538

• Type: Neutral
• Formula: C₁₆H₁₉N₅O₈
• SMILES: O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C16H19N5O8/c1-6(22)27-9-4-26-15(12(29-8(3)24)11(9)28-7(2)23)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)/t9-,11-,12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=53.1744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.355 g/mol
• logS: -2.51987
• SlogP: -1.0079
• Reactive groups: 0

Topological Properties

• Globularity: 0.107357
• Sterimol/B1: 3.46011
• Sterimol/B2: 4.4666
• Sterimol/B3: 4.60339
• Sterimol/B4: 6.52268
• Sterimol/L: 16.2517

Surface and Volume Properties

• Accessible surface: 611.935
• Positive charged surface: 403.027
• Negative charged surface: 208.908
• Volume: 342.625
• Hydrophobic surface: 359.242
• Hydrophilic surface: 252.693

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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