PUBCHEM-ZINC05113192

MMsINC code: MMs03201549

• Type: Neutral
• Formula: C₄H₁₀N₄
• SMILES: [N+](=NCCCCN)=[N-]
• InChI: InChI=1/C4H10N4/c5-3-1-2-4-7-8-6/h1-5H2

Potential Energy
Epot(MMFF94)=6.54009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.152 g/mol
• logS: 0.14844
• SlogP: 1.0356
• Reactive groups: 1

Topological Properties

• Globularity: 0.0890277
• Sterimol/B1: 2.18313
• Sterimol/B2: 2.6281
• Sterimol/B3: 3.05673
• Sterimol/B4: 3.20395
• Sterimol/L: 11.8311

Surface and Volume Properties

• Accessible surface: 315.528
• Positive charged surface: 210.526
• Negative charged surface: 105.002
• Volume: 118.125
• Hydrophobic surface: 153.838
• Hydrophilic surface: 161.69

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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