ASINEX-ZINC02508704

MMsINC code: MMs00274091

• Type: Tautomer
• Formula: C₄H₈ClN
• SMILES: Cl\C(=C\CN)\C
• InChI: InChI=1/C4H8ClN/c1-4(5)2-3-6/h2H,3,6H2,1H3/b4-2-

Potential Energy
Epot(MMFF94)=5.96198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.568 g/mol
• logS: -0.62591
• SlogP: 1.1966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807594
• Sterimol/B1: 2.5202
• Sterimol/B2: 2.61895
• Sterimol/B3: 2.91225
• Sterimol/B4: 4.39879
• Sterimol/L: 9.15775

Surface and Volume Properties

• Accessible surface: 279.997
• Positive charged surface: 169.183
• Negative charged surface: 110.814
• Volume: 105.5
• Hydrophobic surface: 193.535
• Hydrophilic surface: 86.462

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