NCID-ZINC01630864

MMsINC code: MMs02275973

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=10.244 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: 0.110426
• Sterimol/B1: 2.37161
• Sterimol/B2: 2.49401
• Sterimol/B3: 4.78838
• Sterimol/B4: 7.69926
• Sterimol/L: 14.0629

Surface and Volume Properties

• Accessible surface: 503.571
• Positive charged surface: 357.566
• Negative charged surface: 146.005
• Volume: 251.5
• Hydrophobic surface: 300.058
• Hydrophilic surface: 203.513

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