NCID-ZINC01652057

MMsINC code: MMs02291341

• Type: Neutral
• Formula: C₄H₁₀N₃+
• SMILES: [NH2+]=C(NCC=C)N
• InChI: InChI=1/C4H9N3/c1-2-3-7-4(5)6/h2H,1,3H2,(H4,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-70.9152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.145 g/mol
• logS: -0.38292
• SlogP: -2.1642
• Reactive groups: 0

Topological Properties

• Globularity: 0.07329
• Sterimol/B1: 2.86007
• Sterimol/B2: 2.95286
• Sterimol/B3: 3.29104
• Sterimol/B4: 3.36801
• Sterimol/L: 10.2405

Surface and Volume Properties

• Accessible surface: 296.682
• Positive charged surface: 226.281
• Negative charged surface: 70.4009
• Volume: 112
• Hydrophobic surface: 91.9121
• Hydrophilic surface: 204.7699

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