NCID-ZINC01555818

MMsINC code: MMs02219429

• Type: Neutral
• Formula: C₄H₉N
• SMILES: N1C(C)C1C
• InChI: InChI=1/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=17.2857 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 71.123 g/mol
• logS: -0.16074
• SlogP: 0.3666
• Reactive groups: 1

Topological Properties

• Globularity: 0.184316
• Sterimol/B1: 2.46226
• Sterimol/B2: 2.544
• Sterimol/B3: 3.10174
• Sterimol/B4: 3.3899
• Sterimol/L: 8.34654

Surface and Volume Properties

• Accessible surface: 249.352
• Positive charged surface: 170.578
• Negative charged surface: 78.7744
• Volume: 89.875
• Hydrophobic surface: 211.464
• Hydrophilic surface: 37.888

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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