IBS-ZINC02422699

MMsINC code: MMs01859006

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₃
• SMILES: OC(=O)C(NC(=O)NCc1ncccc1)C(CC)C
• InChI: InChI=1/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-6-4-5-7-14-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=21.1977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.313 g/mol
• logS: -1.50882
• SlogP: 1.6465
• Reactive groups: 1

Topological Properties

• Globularity: 0.0869865
• Sterimol/B1: 2.47427
• Sterimol/B2: 3.42004
• Sterimol/B3: 3.67716
• Sterimol/B4: 7.64961
• Sterimol/L: 15.0017

Surface and Volume Properties

• Accessible surface: 523.045
• Positive charged surface: 344.255
• Negative charged surface: 178.79
• Volume: 258
• Hydrophobic surface: 335.484
• Hydrophilic surface: 187.561

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