PUBCHEM-ZINC05997211

MMsINC code: MMs03481211

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=76.2142 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: 0.142687
• Sterimol/B1: 2.39587
• Sterimol/B2: 3.6156
• Sterimol/B3: 4.14774
• Sterimol/B4: 9.48357
• Sterimol/L: 14.5031

Surface and Volume Properties

• Accessible surface: 556.926
• Positive charged surface: 384.35
• Negative charged surface: 168.61
• Volume: 287.375
• Hydrophobic surface: 353.915
• Hydrophilic surface: 203.011

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