ASINEX-ZINC02584421

MMsINC code: MMs00275448

• Type: Tautomer
• Formula: C₄H₉N₂+
• SMILES: [NH3+]C(C#N)(C)C
• InChI: InChI=1/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=13.6503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 85.13 g/mol
• logS: -0.2893
• SlogP: -0.469516
• Reactive groups: 0

Topological Properties

• Globularity: 0.821502
• Sterimol/B1: 2.47529
• Sterimol/B2: 2.5877
• Sterimol/B3: 4.02776
• Sterimol/B4: 4.9837
• Sterimol/L: 7.30778

Surface and Volume Properties

• Accessible surface: 264.262
• Positive charged surface: 179.334
• Negative charged surface: 84.9282
• Volume: 99.25
• Hydrophobic surface: 101.53
• Hydrophilic surface: 162.732

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1