PHARMEK-ZINC01863070

MMsINC code: MMs02623355

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₅
• SMILES: OC1=NC(=O)NC(=O)C1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C17H16N4O5/c1-26-16(24)13(6-9-7-18-12-5-3-2-4-10(9)12)19-8-11-14(22)20-17(25)21-15(11)23/h2-5,7-8,11,13,18H,6H2,1H3,(H2,20,21,22,23,25)/b19-8+/t13-/m1/s1

Potential Energy
Epot(MMFF94)=24.7113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.338 g/mol
• logS: -2.85707
• SlogP: 1.14527
• Reactive groups: 0

Topological Properties

• Globularity: 0.174218
• Sterimol/B1: 2.07511
• Sterimol/B2: 3.5925
• Sterimol/B3: 4.64045
• Sterimol/B4: 10.815
• Sterimol/L: 12.8939

Surface and Volume Properties

• Accessible surface: 580.429
• Positive charged surface: 378.323
• Negative charged surface: 199.27
• Volume: 314
• Hydrophobic surface: 330.689
• Hydrophilic surface: 249.74

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1