ACROSORGANICS-ZINC05186904

MMsINC code: MMs00018704

• Type: Tautomer
• Formula: C₅H₉N
• SMILES: NC(C#C)(C)C
• InChI: InChI=1/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3

Potential Energy
Epot(MMFF94)=0.0922126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 83.134 g/mol
• logS: -0.85497
• SlogP: 0.356908
• Reactive groups: 0

Topological Properties

• Globularity: 0.479354
• Sterimol/B1: 2.4609
• Sterimol/B2: 2.49478
• Sterimol/B3: 4.42368
• Sterimol/B4: 4.47606
• Sterimol/L: 8.29965

Surface and Volume Properties

• Accessible surface: 273.294
• Positive charged surface: 160.976
• Negative charged surface: 112.318
• Volume: 103.625
• Hydrophobic surface: 178.68
• Hydrophilic surface: 94.614

Pharmacophoric Properties

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