BACHEM-ZINC02384770

MMsINC code: MMs00482848

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1ccccc1)CCCNC(N)=N
• InChI: InChI=1/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=22.6863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.381 g/mol
• logS: -2.00376
• SlogP: -0.61096
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766533
• Sterimol/B1: 2.87609
• Sterimol/B2: 2.96574
• Sterimol/B3: 4.81703
• Sterimol/B4: 8.62857
• Sterimol/L: 17.1409

Surface and Volume Properties

• Accessible surface: 605.56
• Positive charged surface: 394.79
• Negative charged surface: 210.77
• Volume: 309.5
• Hydrophobic surface: 298.727
• Hydrophilic surface: 306.833

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 1