ACDBLOCKS-ZINC02549610

MMsINC code: MMs00000752

• Type: Neutral
• Formula: C₇H₁₄N₃+
• SMILES: [NH3+]CCCn1ncc(c1)C
• InChI: InChI=1/C7H13N3/c1-7-5-9-10(6-7)4-2-3-8/h5-6H,2-4,8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=3.53222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.21 g/mol
• logS: 0.25586
• SlogP: 0.08992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739533
• Sterimol/B1: 2.43009
• Sterimol/B2: 3.04659
• Sterimol/B3: 3.91512
• Sterimol/B4: 4.02698
• Sterimol/L: 12.6392

Surface and Volume Properties

• Accessible surface: 367.555
• Positive charged surface: 305.126
• Negative charged surface: 62.4292
• Volume: 155
• Hydrophobic surface: 255.071
• Hydrophilic surface: 112.484

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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