PUBCHEM-ZINC05424035

MMsINC code: MMs03265614

• Type: Ionized
• Formula: C₇H₁₄N₃+
• SMILES: [NH3+]CC(C)(C)c1nc[nH]c1
• InChI: InChI=1/C7H13N3/c1-7(2,4-8)6-3-9-5-10-6/h3,5H,4,8H2,1-2H3,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=12.9488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.21 g/mol
• logS: -0.24756
• SlogP: -0.0708
• Reactive groups: 0

Topological Properties

• Globularity: 0.20389
• Sterimol/B1: 2.39749
• Sterimol/B2: 2.41434
• Sterimol/B3: 4.76325
• Sterimol/B4: 4.91454
• Sterimol/L: 10.1706

Surface and Volume Properties

• Accessible surface: 338.748
• Positive charged surface: 284.412
• Negative charged surface: 54.3357
• Volume: 155.5
• Hydrophobic surface: 191.195
• Hydrophilic surface: 147.553

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