NCID-ZINC01602488

MMsINC code: MMs02255329

• Type: Tautomer
• Formula: C₅H₁₁N
• SMILES: NCC1CCC1
• InChI: InChI=1/C5H11N/c6-4-5-2-1-3-5/h5H,1-4,6H2

Potential Energy
Epot(MMFF94)=14.0495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.15 g/mol
• logS: -0.42583
• SlogP: 0.7452
• Reactive groups: 0

Topological Properties

• Globularity: 0.184889
• Sterimol/B1: 2.77401
• Sterimol/B2: 3.0371
• Sterimol/B3: 3.1796
• Sterimol/B4: 3.48458
• Sterimol/L: 8.80279

Surface and Volume Properties

• Accessible surface: 272.093
• Positive charged surface: 90.5583
• Negative charged surface: 14.6729
• Volume: 103.5
• Hydrophobic surface: 208.42
• Hydrophilic surface: 63.673

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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