MAYBRIDGE-ZINC01606363

MMsINC code: MMs02157954

• Type: Ionized
• Formula: C₆H₁₇N₄+
• SMILES: [NH+](CCN(C(N)=N)C)(C)C
• InChI: InChI=1/C6H16N4/c1-9(2)4-5-10(3)6(7)8/h4-5H2,1-3H3,(H3,7,8)/p+1

Potential Energy
Epot(MMFF94)=-13.3996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.23 g/mol
• logS: 0.32141
• SlogP: -2.04383
• Reactive groups: 0

Topological Properties

• Globularity: 0.143259
• Sterimol/B1: 2.71507
• Sterimol/B2: 2.78445
• Sterimol/B3: 3.51616
• Sterimol/B4: 5.27535
• Sterimol/L: 10.6166

Surface and Volume Properties

• Accessible surface: 368.489
• Positive charged surface: 332.114
• Negative charged surface: 36.3755
• Volume: 165.875
• Hydrophobic surface: 199.102
• Hydrophilic surface: 169.387

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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