NCID-ZINC05807777

MMsINC code: MMs02498046

• 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)=30.1556 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: 0.0807255
• Sterimol/B1: 2.8982
• Sterimol/B2: 4.11262
• Sterimol/B3: 4.29526
• Sterimol/B4: 6.20528
• Sterimol/L: 14.0727

Surface and Volume Properties

• Accessible surface: 488.314
• Positive charged surface: 338.133
• Negative charged surface: 150.182
• Volume: 246
• Hydrophobic surface: 286.879
• Hydrophilic surface: 201.435

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