PUBCHEM-ZINC05194965

MMsINC code: MMs03222843

• Type: Neutral
• Formula: C₅H₁₁N₃
• SMILES: N(CC(C)=C)=C(N)N
• InChI: InChI=1/C5H11N3/c1-4(2)3-8-5(6)7/h1,3H2,2H3,(H4,6,7,8)

Potential Energy
Epot(MMFF94)=-16.7891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.164 g/mol
• logS: -0.42426
• SlogP: -0.1641
• Reactive groups: 0

Topological Properties

• Globularity: 0.128663
• Sterimol/B1: 2.48128
• Sterimol/B2: 2.73299
• Sterimol/B3: 3.40616
• Sterimol/B4: 4.37061
• Sterimol/L: 9.87382

Surface and Volume Properties

• Accessible surface: 312.001
• Positive charged surface: 224.459
• Negative charged surface: 87.5421
• Volume: 125.125
• Hydrophobic surface: 131.877
• Hydrophilic surface: 180.124

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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