NCID-ZINC01764855

MMsINC code: MMs02369217

• Type: Neutral
• Formula: C₁₃H₁₅N₃O₆
• SMILES: Oc1ccccc1C(=O)NNC(=O)C(NC(=O)C)CC(O)=O
• InChI: InChI=1/C13H15N3O6/c1-7(17)14-9(6-11(19)20)13(22)16-15-12(21)8-4-2-3-5-10(8)18/h2-5,9,18H,6H2,1H3,(H,14,17)(H,15,21)(H,16,22)(H,19,20)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=82.4646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.278 g/mol
• logS: -1.51124
• SlogP: -0.8674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344793
• Sterimol/B1: 2.1807
• Sterimol/B2: 2.72983
• Sterimol/B3: 3.46271
• Sterimol/B4: 7.09232
• Sterimol/L: 15.7852

Surface and Volume Properties

• Accessible surface: 541.065
• Positive charged surface: 318.469
• Negative charged surface: 222.597
• Volume: 266
• Hydrophobic surface: 287.974
• Hydrophilic surface: 253.091

Pharmacophoric Properties

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