BACHEM-ZINC02572104

MMsINC code: MMs00484469

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₄
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C15H23N5O4/c16-11(2-1-7-19-15(17)18)13(22)20-12(14(23)24)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=24.8822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.38 g/mol
• logS: -1.64181
• SlogP: -0.90536
• Reactive groups: 0

Topological Properties

• Globularity: 0.0761092
• Sterimol/B1: 2.21374
• Sterimol/B2: 4.33199
• Sterimol/B3: 5.79918
• Sterimol/B4: 7.45987
• Sterimol/L: 17.4589

Surface and Volume Properties

• Accessible surface: 618.525
• Positive charged surface: 413.785
• Negative charged surface: 204.74
• Volume: 315.75
• Hydrophobic surface: 254.321
• Hydrophilic surface: 364.204

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• 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: 0