ASINEX-ZINC00301655

MMsINC code: MMs00113976

• Type: Neutral
• Formula: C₈H₈IN₂+
• SMILES: Ic1[nH+]c2c(n1C)cccc2
• InChI: InChI=1/C8H7IN2/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3/p+1

Potential Energy
Epot(MMFF94)=13.5629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.07 g/mol
• logS: -3.26746
• SlogP: 1.9562
• Reactive groups: 0

Topological Properties

• Globularity: 0.0177953
• Sterimol/B1: 2.38028
• Sterimol/B2: 2.38196
• Sterimol/B3: 2.76566
• Sterimol/B4: 5.69798
• Sterimol/L: 11.1512

Surface and Volume Properties

• Accessible surface: 363.469
• Positive charged surface: 190.322
• Negative charged surface: 173.148
• Volume: 172.25
• Hydrophobic surface: 293.247
• Hydrophilic surface: 70.222

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