NCID-ZINC01704237

MMsINC code: MMs02333074

• Type: Tautomer
• Formula: C₄H₈N₂
• SMILES: NC(CC)C#N
• InChI: InChI=1/C4H8N2/c1-2-4(6)3-5/h4H,2,6H2,1H3/t4-/m1/s1

Potential Energy
Epot(MMFF94)=10.1836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.122 g/mol
• logS: -0.18825
• SlogP: 0.247284
• Reactive groups: 0

Topological Properties

• Globularity: 0.212402
• Sterimol/B1: 2.86267
• Sterimol/B2: 2.94892
• Sterimol/B3: 3.22401
• Sterimol/B4: 3.54056
• Sterimol/L: 8.88599

Surface and Volume Properties

• Accessible surface: 262.658
• Positive charged surface: 176.688
• Negative charged surface: 85.9703
• Volume: 97.375
• Hydrophobic surface: 109.55
• Hydrophilic surface: 153.108

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