IFLAB-ZINC04159258

MMsINC code: MMs02022876

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₆
• SMILES: O1C(COC(=O)c2ccccc2)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C17H16N4O6/c22-12-10(6-26-17(25)9-4-2-1-3-5-9)27-16(13(12)23)21-8-20-11-14(21)18-7-19-15(11)24/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,18,19,24)/t10-,12-,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=121.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.337 g/mol
• logS: -2.99334
• SlogP: -0.142
• Reactive groups: 0

Topological Properties

• Globularity: 0.0426545
• Sterimol/B1: 2.93921
• Sterimol/B2: 3.41078
• Sterimol/B3: 3.7718
• Sterimol/B4: 6.51539
• Sterimol/L: 18.1101

Surface and Volume Properties

• Accessible surface: 596.735
• Positive charged surface: 383.115
• Negative charged surface: 213.62
• Volume: 318.25
• Hydrophobic surface: 340.59
• Hydrophilic surface: 256.145

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1