NCID-ZINC04775788

MMsINC code: MMs02404322

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₇
• SMILES: O1C(CO)C(O)C(O)C1n1c2NC(=O)NC(=O)c2nc1OCc1ccccc1
• InChI: InChI=1/C17H18N4O7/c22-6-9-11(23)12(24)15(28-9)21-13-10(14(25)20-16(26)19-13)18-17(21)27-7-8-4-2-1-3-5-8/h1-5,9,11-12,15,22-24H,6-7H2,(H2,19,20,25,26)/t9-,11+,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=98.6112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.352 g/mol
• logS: -2.88492
• SlogP: -0.2892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667079
• Sterimol/B1: 3.46
• Sterimol/B2: 3.72284
• Sterimol/B3: 4.5355
• Sterimol/B4: 7.38614
• Sterimol/L: 16.0903

Surface and Volume Properties

• Accessible surface: 600.959
• Positive charged surface: 380.916
• Negative charged surface: 220.043
• Volume: 324.625
• Hydrophobic surface: 313.929
• Hydrophilic surface: 287.03

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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