NCID-ZINC01579825

MMsINC code: MMs02237543

• Type: Neutral
• Formula: C₁₁H₂₃N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)CCCNC(N)=N)C(C)C
• InChI: InChI=1/C11H23N5O3/c1-6(2)8(10(18)19)16-9(17)7(12)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+/m1/s1

Potential Energy
Epot(MMFF94)=6.53013 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: 0.101533
• Sterimol/B1: 2.09478
• Sterimol/B2: 3.78449
• Sterimol/B3: 5.76794
• Sterimol/B4: 6.22287
• Sterimol/L: 16.122

Surface and Volume Properties

• Accessible surface: 528.065
• Positive charged surface: 378.808
• Negative charged surface: 149.258
• Volume: 264
• Hydrophobic surface: 179.39
• Hydrophilic surface: 348.675

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