PUBCHEM-ZINC03581452

MMsINC code: MMs03017053

• Type: Neutral
• Formula: C₅H₁₂N₂
• SMILES: NCCCCC=N
• InChI: InChI=1/C5H12N2/c6-4-2-1-3-5-7/h4,6H,1-3,5,7H2/b6-4+

Potential Energy
Epot(MMFF94)=4.23329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.165 g/mol
• logS: 0.19933
• SlogP: 0.76497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751556
• Sterimol/B1: 2.46063
• Sterimol/B2: 2.60545
• Sterimol/B3: 2.7491
• Sterimol/B4: 3.24051
• Sterimol/L: 11.3583

Surface and Volume Properties

• Accessible surface: 310.363
• Positive charged surface: 252.854
• Negative charged surface: 57.5096
• Volume: 118.875
• Hydrophobic surface: 167.04
• Hydrophilic surface: 143.323

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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