FDA-ZINC00001028

MMsINC code: MMs01724843

• Type: Neutral
• Formula: C₅H₁₀N₃+
• SMILES: [NH3+]CCc1n[nH]cc1
• InChI: InChI=1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=4.47257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.156 g/mol
• logS: 0.32416
• SlogP: -0.80593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624131
• Sterimol/B1: 2.55319
• Sterimol/B2: 2.74852
• Sterimol/B3: 3.09997
• Sterimol/B4: 4.2355
• Sterimol/L: 10.4253

Surface and Volume Properties

• Accessible surface: 302.079
• Positive charged surface: 234.141
• Negative charged surface: 67.9387
• Volume: 118.25
• Hydrophobic surface: 136.979
• Hydrophilic surface: 165.1

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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