ACROSORGANICS-ZINC00157529

MMsINC code: MMs00005698

• Type: Tautomer
• Formula: C₆H₁₈N₃+3
• SMILES: [NH2+]1CC[NH+](CC1)CC[NH3+]
• InChI: InChI=1/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2/p+3

Potential Energy
Epot(MMFF94)=113.628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.231 g/mol
• logS: 0.9776
• SlogP: -4.3098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989597
• Sterimol/B1: 2.5893
• Sterimol/B2: 2.6673
• Sterimol/B3: 3.22946
• Sterimol/B4: 4.84755
• Sterimol/L: 11.0002

Surface and Volume Properties

• Accessible surface: 350.537
• Positive charged surface: 349.599
• Negative charged surface: 0.937796
• Volume: 153
• Hydrophobic surface: 186.02
• Hydrophilic surface: 164.517

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