MAYBRIDGE-ZINC00159755

MMsINC code: MMs02143871

• Type: Neutral
• Formula: C₆H₁₄N₃+
• SMILES: [NH2+]=C(N)N1CCCCC1
• InChI: InChI=1/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/p+1

Potential Energy
Epot(MMFF94)=-54.7915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.199 g/mol
• logS: -0.53485
• SlogP: -1.4539
• Reactive groups: 0

Topological Properties

• Globularity: 0.148443
• Sterimol/B1: 2.59895
• Sterimol/B2: 3.41196
• Sterimol/B3: 3.62809
• Sterimol/B4: 3.6285
• Sterimol/L: 9.38819

Surface and Volume Properties

• Accessible surface: 321.619
• Positive charged surface: 277.407
• Negative charged surface: 44.2118
• Volume: 139.875
• Hydrophobic surface: 200.961
• Hydrophilic surface: 120.658

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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