PUBCHEM-ZINC05134648

MMsINC code: MMs03209637

• Type: Neutral
• Formula: C₇H₁₃I₂N
• SMILES: ICC1NC(CCC1)CI
• InChI: InChI=1/C7H13I2N/c8-4-6-2-1-3-7(5-9)10-6/h6-7,10H,1-5H2/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=27.5363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.996 g/mol
• logS: -3.72817
• SlogP: 2.3671
• Reactive groups: 1

Topological Properties

• Globularity: 0.305769
• Sterimol/B1: 2.43298
• Sterimol/B2: 2.52374
• Sterimol/B3: 3.60234
• Sterimol/B4: 7.28225
• Sterimol/L: 9.72733

Surface and Volume Properties

• Accessible surface: 377.212
• Positive charged surface: 193.466
• Negative charged surface: 183.746
• Volume: 199
• Hydrophobic surface: 362.618
• Hydrophilic surface: 14.594

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1