NCID-ZINC01704237

MMsINC code: MMs02333073

• Type: Neutral
• Formula: C₄H₉N₂+
• SMILES: [NH3+]C(CC)C#N
• InChI: InChI=1/C4H8N2/c1-2-4(6)3-5/h4H,2,6H2,1H3/p+1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=8.18979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.13 g/mol
• logS: -0.16386
• SlogP: -0.469516
• Reactive groups: 0

Topological Properties

• Globularity: 0.199599
• Sterimol/B1: 2.88594
• Sterimol/B2: 2.90874
• Sterimol/B3: 3.11877
• Sterimol/B4: 3.67585
• Sterimol/L: 8.93685

Surface and Volume Properties

• Accessible surface: 268.586
• Positive charged surface: 191.749
• Negative charged surface: 76.8378
• Volume: 99.75
• Hydrophobic surface: 109.756
• Hydrophilic surface: 158.83

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