IBS-ZINC02435383

MMsINC code: MMs01863346

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₃
• SMILES: OC(=O)C(NC(=O)NCc1cccnc1)C(CC)C
• InChI: InChI=1/C13H19N3O3/c1-3-9(2)11(12(17)18)16-13(19)15-8-10-5-4-6-14-7-10/h4-7,9,11H,3,8H2,1-2H3,(H,17,18)(H2,15,16,19)/t9-,11+/m1/s1

Potential Energy
Epot(MMFF94)=15.0319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.313 g/mol
• logS: -1.3559
• SlogP: 1.6465
• Reactive groups: 1

Topological Properties

• Globularity: 0.0816345
• Sterimol/B1: 2.46819
• Sterimol/B2: 3.28913
• Sterimol/B3: 3.72698
• Sterimol/B4: 7.64633
• Sterimol/L: 14.9893

Surface and Volume Properties

• Accessible surface: 519.264
• Positive charged surface: 354.443
• Negative charged surface: 164.821
• Volume: 256.125
• Hydrophobic surface: 327.842
• Hydrophilic surface: 191.422

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