NCID-ZINC01733241

MMsINC code: MMs02355752

• Type: Tautomer
• Formula: C₆H₁₃ClN₂
• SMILES: ClCC(NCCCC)=N
• InChI: InChI=1/C6H13ClN2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3,(H2,8,9)

Potential Energy
Epot(MMFF94)=14.1799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.637 g/mol
• logS: -1.77335
• SlogP: 1.59217
• Reactive groups: 1

Topological Properties

• Globularity: 0.0460428
• Sterimol/B1: 2.37641
• Sterimol/B2: 2.37725
• Sterimol/B3: 2.99011
• Sterimol/B4: 3.1814
• Sterimol/L: 13.3103

Surface and Volume Properties

• Accessible surface: 358.889
• Positive charged surface: 233.076
• Negative charged surface: 125.814
• Volume: 152.875
• Hydrophobic surface: 202.518
• Hydrophilic surface: 156.371

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