NCID-ZINC01613349

MMsINC code: MMs02263502

• Type: Neutral
• Formula: C₄H₉N₂+
• SMILES: [NH2+](C(C#N)C)C
• InChI: InChI=1/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=12.5495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.13 g/mol
• logS: -0.03767
• SlogP: -0.908316
• Reactive groups: 0

Topological Properties

• Globularity: 0.207682
• Sterimol/B1: 2.24625
• Sterimol/B2: 2.57175
• Sterimol/B3: 3.06204
• Sterimol/B4: 5.11747
• Sterimol/L: 8.64195

Surface and Volume Properties

• Accessible surface: 270.392
• Positive charged surface: 202.362
• Negative charged surface: 68.0299
• Volume: 101.5
• Hydrophobic surface: 119.564
• Hydrophilic surface: 150.828

Pharmacophoric Properties

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