NCID-ZINC01668216

MMsINC code: MMs02304331

• Type: Neutral
• Formula: C₇H₁₆N₃+
• SMILES: [NH+]=1CCNC=1NCCCC
• InChI: InChI=1/C7H15N3/c1-2-3-4-8-7-9-5-6-10-7/h2-6H2,1H3,(H2,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-40.6019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.226 g/mol
• logS: -0.86775
• SlogP: -1.5841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359391
• Sterimol/B1: 2.37977
• Sterimol/B2: 2.38798
• Sterimol/B3: 3.23423
• Sterimol/B4: 3.40213
• Sterimol/L: 12.9061

Surface and Volume Properties

• Accessible surface: 378.144
• Positive charged surface: 339.092
• Negative charged surface: 39.0526
• Volume: 163.75
• Hydrophobic surface: 275.347
• Hydrophilic surface: 102.797

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