PUBCHEM-ZINC06020350

MMsINC code: MMs03495412

• Type: Neutral
• Formula: C₄H₈N₂
• SMILES: NC(CC#N)C
• InChI: InChI=1/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=5.26595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.122 g/mol
• logS: 0.1316
• SlogP: 0.247284
• Reactive groups: 0

Topological Properties

• Globularity: 0.226144
• Sterimol/B1: 2.89072
• Sterimol/B2: 2.96615
• Sterimol/B3: 3.03678
• Sterimol/B4: 3.80997
• Sterimol/L: 8.97749

Surface and Volume Properties

• Accessible surface: 260.672
• Positive charged surface: 178.356
• Negative charged surface: 82.3157
• Volume: 95.5
• Hydrophobic surface: 111.853
• Hydrophilic surface: 148.819

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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