IBS-ZINC01533629

MMsINC code: MMs01771392

• Type: Neutral
• Formula: C₁₆H₁₇N₃O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C16H17N3O4/c20-14-6-5-12(18-14)15(21)19-13(16(22)23)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17H,5-7H2,(H,18,20)(H,19,21)(H,22,23)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=61.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.329 g/mol
• logS: -2.28332
• SlogP: 0.55837
• Reactive groups: 0

Topological Properties

• Globularity: 0.23383
• Sterimol/B1: 2.38862
• Sterimol/B2: 3.39029
• Sterimol/B3: 5.4414
• Sterimol/B4: 9.21431
• Sterimol/L: 12.1183

Surface and Volume Properties

• Accessible surface: 516.232
• Positive charged surface: 314.756
• Negative charged surface: 198.681
• Volume: 286.5
• Hydrophobic surface: 280.087
• Hydrophilic surface: 236.145

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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