BACHEM-ZINC04095645

MMsINC code: MMs00484632

• Type: Neutral
• Formula: C₁₅H₂₇N₅O₅
• SMILES: O1C(C(=O)NC(CC(C)C)C(=O)NCCCCNC(N)=N)C1C(O)=O
• InChI: InChI=1/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10+,11+/m0/s1

Potential Energy
Epot(MMFF94)=-5.58826 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.411 g/mol
• logS: -2.5065
• SlogP: -1.25123
• Reactive groups: 1

Topological Properties

• Globularity: 0.0429279
• Sterimol/B1: 2.66405
• Sterimol/B2: 2.90599
• Sterimol/B3: 4.92327
• Sterimol/B4: 8.42297
• Sterimol/L: 21.1334

Surface and Volume Properties

• Accessible surface: 669.52
• Positive charged surface: 459.318
• Negative charged surface: 210.202
• Volume: 338.625
• Hydrophobic surface: 288.895
• Hydrophilic surface: 380.625

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0