PUBCHEM-ZINC05847179

MMsINC code: MMs03414377

• Type: Neutral
• Formula: C₅H₁₁N₂-
• SMILES: NC1[N-]CCCC1
• InChI: InChI=1/C5H11N2/c6-5-3-1-2-4-7-5/h5H,1-4,6H2/q-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=-26.4258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.157 g/mol
• logS: 0.29189
• SlogP: 0.8288
• Reactive groups: 0

Topological Properties

• Globularity: 0.221728
• Sterimol/B1: 2.40366
• Sterimol/B2: 2.59042
• Sterimol/B3: 3.2482
• Sterimol/B4: 4.82212
• Sterimol/L: 8.77034

Surface and Volume Properties

• Accessible surface: 276.63
• Positive charged surface: 211.519
• Negative charged surface: 65.1114
• Volume: 111
• Hydrophobic surface: 194.745
• Hydrophilic surface: 81.885

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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