PUBCHEM-ZINC05997367

MMsINC code: MMs03481368

• Type: Neutral
• Formula: C₁₅H₁₉N₃O₄
• SMILES: O(C(=O)C(NC(=O)C(N)CO)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=80.1445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.334 g/mol
• logS: -1.77937
• SlogP: -0.31223
• Reactive groups: 0

Topological Properties

• Globularity: 0.171411
• Sterimol/B1: 2.59631
• Sterimol/B2: 3.24054
• Sterimol/B3: 4.34521
• Sterimol/B4: 8.94246
• Sterimol/L: 13.5481

Surface and Volume Properties

• Accessible surface: 544.607
• Positive charged surface: 377.827
• Negative charged surface: 164.236
• Volume: 285.875
• Hydrophobic surface: 336.77
• Hydrophilic surface: 207.837

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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