BACHEM-ZINC02556664

MMsINC code: MMs00483741

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₅
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(O)=O
• InChI: InChI=1/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=58.3154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.317 g/mol
• logS: -1.44734
• SlogP: 0.08177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852175
• Sterimol/B1: 2.71485
• Sterimol/B2: 3.02007
• Sterimol/B3: 4.36696
• Sterimol/B4: 5.66519
• Sterimol/L: 15.8044

Surface and Volume Properties

• Accessible surface: 544.466
• Positive charged surface: 317.957
• Negative charged surface: 223.713
• Volume: 285.625
• Hydrophobic surface: 257.391
• Hydrophilic surface: 287.075

Pharmacophoric Properties

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