NCID-ZINC01754903

MMsINC code: MMs02364108

• Type: Neutral
• Formula: C₄H₁₀N₂
• SMILES: NC1CCC1N
• InChI: InChI=1/C4H10N2/c5-3-1-2-4(3)6/h3-4H,1-2,5-6H2/t3-,4+

Potential Energy
Epot(MMFF94)=28.551 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.138 g/mol
• logS: 0.47436
• SlogP: -0.5652
• Reactive groups: 0

Topological Properties

• Globularity: 0.373555
• Sterimol/B1: 2.85174
• Sterimol/B2: 3.00092
• Sterimol/B3: 3.06968
• Sterimol/B4: 4.44477
• Sterimol/L: 7.46401

Surface and Volume Properties

• Accessible surface: 260.88
• Positive charged surface: 96.4119
• Negative charged surface: 22.9083
• Volume: 96.375
• Hydrophobic surface: 141.56
• Hydrophilic surface: 119.32

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