NCID-ZINC01731901

MMsINC code: MMs02354688

• Type: Tautomer
• Formula: C₇H₁₃ClN₂
• SMILES: ClCC(NC1CCCC1)=N
• InChI: InChI=1/C7H13ClN2/c8-5-7(9)10-6-3-1-2-4-6/h6H,1-5H2,(H2,9,10)

Potential Energy
Epot(MMFF94)=25.8019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.648 g/mol
• logS: -1.68507
• SlogP: 1.73467
• Reactive groups: 1

Topological Properties

• Globularity: 0.179208
• Sterimol/B1: 3.15086
• Sterimol/B2: 3.37333
• Sterimol/B3: 3.52409
• Sterimol/B4: 3.5556
• Sterimol/L: 11.6236

Surface and Volume Properties

• Accessible surface: 356.29
• Positive charged surface: 229.29
• Negative charged surface: 127.001
• Volume: 159.25
• Hydrophobic surface: 237.211
• Hydrophilic surface: 119.079

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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