IFLAB-ZINC04159870

MMsINC code: MMs02022997

• Type: Neutral
• Formula: C₁₇H₁₇N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C17H17N5O5/c23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t10-,12+,13+,17-/m0/s1

Potential Energy
Epot(MMFF94)=120.556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.353 g/mol
• logS: -3.21179
• SlogP: -0.2144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339107
• Sterimol/B1: 3.1902
• Sterimol/B2: 3.82854
• Sterimol/B3: 3.85252
• Sterimol/B4: 7.01811
• Sterimol/L: 18.7629

Surface and Volume Properties

• Accessible surface: 608.747
• Positive charged surface: 424.052
• Negative charged surface: 184.694
• Volume: 321.5
• Hydrophobic surface: 356.106
• Hydrophilic surface: 252.641

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1