IBS-ZINC02129740

MMsINC code: MMs01792419

• Type: Neutral
• Formula: C₁₅H₁₅N₃O₇
• SMILES: O=C1N(C(C(=O)NC(CC(O)=O)C(O)=O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1/C15H15N3O7/c1-7(12(21)16-10(14(23)24)6-11(19)20)18-13(22)8-4-2-3-5-9(8)17-15(18)25/h2-5,7,10H,6H2,1H3,(H,16,21)(H,17,25)(H,19,20)(H,23,24)/t7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=38.6634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.299 g/mol
• logS: -2.20529
• SlogP: 0.1069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0920213
• Sterimol/B1: 2.2404
• Sterimol/B2: 4.0427
• Sterimol/B3: 5.58497
• Sterimol/B4: 5.65602
• Sterimol/L: 15.6199

Surface and Volume Properties

• Accessible surface: 548.674
• Positive charged surface: 314.1
• Negative charged surface: 234.574
• Volume: 291.625
• Hydrophobic surface: 260.198
• Hydrophilic surface: 288.476

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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