NCID-ZINC01655629

MMsINC code: MMs02294211

• Type: Tautomer
• Formula: C₇H₂₂N₃+3
• SMILES: [NH+](CC[NH2+]C)(CC[NH2+]C)C
• InChI: InChI=1/C7H19N3/c1-8-4-6-10(3)7-5-9-2/h8-9H,4-7H2,1-3H3/p+3

Potential Energy
Epot(MMFF94)=91.7764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.274 g/mol
• logS: 1.05086
• SlogP: -4.1125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0584156
• Sterimol/B1: 2.55978
• Sterimol/B2: 2.70418
• Sterimol/B3: 3.5301
• Sterimol/B4: 4.12862
• Sterimol/L: 14.5724

Surface and Volume Properties

• Accessible surface: 414.063
• Positive charged surface: 414.063
• Negative charged surface: 0
• Volume: 185.375
• Hydrophobic surface: 250.509
• Hydrophilic surface: 163.554

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