NCID-ZINC01613349

MMsINC code: MMs02263503

• Type: Tautomer
• Formula: C₄H₈N₂
• SMILES: N(C(C#N)C)C
• InChI: InChI=1/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3/t4-/m0/s1

Potential Energy
Epot(MMFF94)=13.4065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.122 g/mol
• logS: -0.06206
• SlogP: 0.117884
• Reactive groups: 0

Topological Properties

• Globularity: 0.164809
• Sterimol/B1: 2.23729
• Sterimol/B2: 2.53371
• Sterimol/B3: 2.95254
• Sterimol/B4: 5.11562
• Sterimol/L: 8.52925

Surface and Volume Properties

• Accessible surface: 265.328
• Positive charged surface: 188.079
• Negative charged surface: 77.2483
• Volume: 97.875
• Hydrophobic surface: 144.104
• Hydrophilic surface: 121.224

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