PUBCHEM-ZINC05113420

MMsINC code: MMs03201676

• Type: Neutral
• Formula: C₃H₈N₄
• SMILES: [N+](=NCCCN)=[N-]
• InChI: InChI=1/C3H8N4/c4-2-1-3-6-7-5/h1-4H2

Potential Energy
Epot(MMFF94)=6.43526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.125 g/mol
• logS: 0.35021
• SlogP: 0.6455
• Reactive groups: 1

Topological Properties

• Globularity: 0.0999822
• Sterimol/B1: 2.14044
• Sterimol/B2: 2.64148
• Sterimol/B3: 2.84641
• Sterimol/B4: 3.03032
• Sterimol/L: 10.6534

Surface and Volume Properties

• Accessible surface: 282.991
• Positive charged surface: 182.004
• Negative charged surface: 100.987
• Volume: 100.75
• Hydrophobic surface: 122.343
• Hydrophilic surface: 160.648

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