ASINEX-ZINC00083080

MMsINC code: MMs00071599

• Type: Ionized
• Formula: C₁₇H₁₄N₃O₄-
• SMILES: O=C1Nc2c(NC1CC(=O)Nc1cc(ccc1)C(=O)[O-])cccc2
• InChI: InChI=1/C17H15N3O4/c21-15(18-11-5-3-4-10(8-11)17(23)24)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h1-8,14,19H,9H2,(H,18,21)(H,20,22)(H,23,24)/p-1/t14-/m1/s1

Potential Energy
Epot(MMFF94)=72.6728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.316 g/mol
• logS: -3.64047
• SlogP: 0.8115
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585723
• Sterimol/B1: 2.43858
• Sterimol/B2: 2.49214
• Sterimol/B3: 4.63928
• Sterimol/B4: 6.67357
• Sterimol/L: 17.1971

Surface and Volume Properties

• Accessible surface: 555.707
• Positive charged surface: 292.706
• Negative charged surface: 263.001
• Volume: 294
• Hydrophobic surface: 348.966
• Hydrophilic surface: 206.741

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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