IBS-ZINC05452398

MMsINC code: MMs01949171

• Type: Neutral
• Formula: C₁₆H₁₄N₄O₅
• SMILES: O=C1NC(=O)NC(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C16H14N4O5/c21-13-10(14(22)20-16(25)19-13)7-18-12(15(23)24)5-8-6-17-11-4-2-1-3-9(8)11/h1-4,6-7,12,17-18H,5H2,(H,23,24)(H2,19,20,21,22,25)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=28.8498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.311 g/mol
• logS: -2.692
• SlogP: 0.00307
• Reactive groups: 0

Topological Properties

• Globularity: 0.186815
• Sterimol/B1: 2.20855
• Sterimol/B2: 3.43442
• Sterimol/B3: 5.55635
• Sterimol/B4: 9.49228
• Sterimol/L: 12.9763

Surface and Volume Properties

• Accessible surface: 531.245
• Positive charged surface: 303.179
• Negative charged surface: 225.808
• Volume: 290.625
• Hydrophobic surface: 223.24
• Hydrophilic surface: 308.005

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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