NCID-ZINC01675120

MMsINC code: MMs02310508

• Type: Neutral
• Formula: C₅H₁₄N₃+
• SMILES: [NH2+]=C(NCC)NCC
• InChI: InChI=1/C5H13N3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3,(H3,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-62.6064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.188 g/mol
• logS: -0.43512
• SlogP: -1.6795
• Reactive groups: 0

Topological Properties

• Globularity: 0.038783
• Sterimol/B1: 2.12704
• Sterimol/B2: 2.3823
• Sterimol/B3: 2.38292
• Sterimol/B4: 4.30989
• Sterimol/L: 12.1399

Surface and Volume Properties

• Accessible surface: 335.125
• Positive charged surface: 277.635
• Negative charged surface: 57.4905
• Volume: 134
• Hydrophobic surface: 200.255
• Hydrophilic surface: 134.87

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