PUBCHEM-ZINC04533931

MMsINC code: MMs03130839

• Type: Neutral
• Formula: C₁₈H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1
• InChI: InChI=1/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)/t11-,13+,14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=126.58 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.379 g/mol
• logS: -3.26217
• SlogP: -0.2058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0244195
• Sterimol/B1: 2.21632
• Sterimol/B2: 3.3588
• Sterimol/B3: 3.87026
• Sterimol/B4: 8.2112
• Sterimol/L: 19.9166

Surface and Volume Properties

• Accessible surface: 660.283
• Positive charged surface: 483.672
• Negative charged surface: 176.611
• Volume: 347.125
• Hydrophobic surface: 385.987
• Hydrophilic surface: 274.296

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• 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