NCID-ZINC01652055

MMsINC code: MMs02291337

• Type: Neutral
• Formula: C₅H₁₄N₃+
• SMILES: [NH2+]=C(NCCCC)N
• InChI: InChI=1/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-69.3159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.188 g/mol
• logS: -0.93089
• SlogP: -1.5501
• Reactive groups: 0

Topological Properties

• Globularity: 0.0377749
• Sterimol/B1: 2.38116
• Sterimol/B2: 2.38292
• Sterimol/B3: 3.03799
• Sterimol/B4: 3.50944
• Sterimol/L: 11.8854

Surface and Volume Properties

• Accessible surface: 338.423
• Positive charged surface: 286.274
• Negative charged surface: 52.1493
• Volume: 136.375
• Hydrophobic surface: 165.055
• Hydrophilic surface: 173.368

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