NCID-ZINC01851957

MMsINC code: MMs02371675

• Type: Neutral
• Formula: C₅H₁₂N₂
• SMILES: NC1CCCC1N
• InChI: InChI=1/C5H12N2/c6-4-2-1-3-5(4)7/h4-5H,1-3,6-7H2/t4-,5+

Potential Energy
Epot(MMFF94)=17.8733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.165 g/mol
• logS: 0.27259
• SlogP: -0.1751
• Reactive groups: 0

Topological Properties

• Globularity: 0.286913
• Sterimol/B1: 2.78062
• Sterimol/B2: 3.10533
• Sterimol/B3: 3.50318
• Sterimol/B4: 4.02544
• Sterimol/L: 7.91398

Surface and Volume Properties

• Accessible surface: 279.676
• Positive charged surface: 236.931
• Negative charged surface: 42.7455
• Volume: 112.75
• Hydrophobic surface: 175.67
• Hydrophilic surface: 104.006

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1