IBS-ZINC05452399

MMsINC code: MMs01949173

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=26.7144 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: 0.153601
• Sterimol/B1: 3.3103
• Sterimol/B2: 4.48049
• Sterimol/B3: 5.25538
• Sterimol/B4: 6.92146
• Sterimol/L: 15.0284

Surface and Volume Properties

• Accessible surface: 557.009
• Positive charged surface: 313.335
• Negative charged surface: 239.205
• Volume: 290.875
• Hydrophobic surface: 237.373
• Hydrophilic surface: 319.636

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