BACHEM-ZINC02047887

MMsINC code: MMs00482710

• Type: Neutral
• Formula: C₁₁H₂₃N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)C(C)C)CCCNC(N)=N
• InChI: InChI=1/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=8.01858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.337 g/mol
• logS: -0.90514
• SlogP: -1.19763
• Reactive groups: 0

Topological Properties

• Globularity: 0.099487
• Sterimol/B1: 2.21322
• Sterimol/B2: 4.48634
• Sterimol/B3: 5.45361
• Sterimol/B4: 6.1753
• Sterimol/L: 15.076

Surface and Volume Properties

• Accessible surface: 529.367
• Positive charged surface: 375.049
• Negative charged surface: 154.318
• Volume: 264.625
• Hydrophobic surface: 188.628
• Hydrophilic surface: 340.739

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