NCID-ZINC05807776

MMsINC code: MMs02498044

• Type: Neutral
• Formula: C₁₂H₁₉N₃O₄
• SMILES: O1C(CO)C(NCC)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H19N3O4/c1-3-13-8-4-10(19-9(8)6-16)15-5-7(2)11(17)14-12(15)18/h5,8-10,13,16H,3-4,6H2,1-2H3,(H,14,17,18)/t8-,9-,10-/m1/s1

Potential Energy
Epot(MMFF94)=28.8813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 269.301 g/mol
• logS: -0.5896
• SlogP: -0.4726
• Reactive groups: 0

Topological Properties

• Globularity: 0.135251
• Sterimol/B1: 2.48985
• Sterimol/B2: 3.53224
• Sterimol/B3: 4.20428
• Sterimol/B4: 7.42514
• Sterimol/L: 14.2294

Surface and Volume Properties

• Accessible surface: 497.978
• Positive charged surface: 354.387
• Negative charged surface: 143.591
• Volume: 248.5
• Hydrophobic surface: 306.999
• Hydrophilic surface: 190.979

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1