NCID-ZINC01731901

MMsINC code: MMs02354687

• Type: Neutral
• Formula: C₇H₁₄ClN₂+
• SMILES: ClCC(=[NH2+])NC1CCCC1
• InChI: InChI=1/C7H13ClN2/c8-5-7(9)10-6-3-1-2-4-6/h6H,1-5H2,(H2,9,10)/p+1

Potential Energy
Epot(MMFF94)=12.4936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.656 g/mol
• logS: -1.66068
• SlogP: -0.085
• Reactive groups: 1

Topological Properties

• Globularity: 0.171803
• Sterimol/B1: 3.17562
• Sterimol/B2: 3.24786
• Sterimol/B3: 3.58679
• Sterimol/B4: 3.64083
• Sterimol/L: 11.3806

Surface and Volume Properties

• Accessible surface: 358.371
• Positive charged surface: 248.763
• Negative charged surface: 109.609
• Volume: 161.5
• Hydrophobic surface: 228.845
• Hydrophilic surface: 129.526

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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