PUBCHEM-ZINC05115584

MMsINC code: MMs03203468

• Type: Ionized
• Formula: C₁₆H₂₄N₆O₃+2
• SMILES: O(C(=O)C(\N=C(/O)\c1nc(ccc1)CNCC[NH3+])Cc1[nH+]c[nH]c1)C
• InChI: InChI=1/C16H22N6O3/c1-25-16(24)14(7-12-9-19-10-20-12)22-15(23)13-4-2-3-11(21-13)8-18-6-5-17/h2-4,9-10,14,18H,5-8,17H2,1H3,(H,19,20)(H,22,23)/p+2/t14-/m1/s1

Potential Energy
Epot(MMFF94)=67.6608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.407 g/mol
• logS: -0.87451
• SlogP: -1.08943
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805981
• Sterimol/B1: 2.23922
• Sterimol/B2: 3.61864
• Sterimol/B3: 5.17899
• Sterimol/B4: 9.74011
• Sterimol/L: 17.1312

Surface and Volume Properties

• Accessible surface: 665.346
• Positive charged surface: 559.725
• Negative charged surface: 105.621
• Volume: 335
• Hydrophobic surface: 381.004
• Hydrophilic surface: 284.342

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1