KEYORGANICS-ZINC01393893

MMsINC code: MMs02101737

• Type: Neutral
• Formula: C₉H₉IN₂O₂
• SMILES: Ic1ccc(nc1)N/C(/O)=C\C(=O)C
• InChI: InChI=1/C9H9IN2O2/c1-6(13)4-9(14)12-8-3-2-7(10)5-11-8/h2-5,14H,1H3,(H,11,12)/b9-4+

Potential Energy
Epot(MMFF94)=37.1363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.087 g/mol
• logS: -1.80055
• SlogP: 2.0865
• Reactive groups: 1

Topological Properties

• Globularity: 0.0904371
• Sterimol/B1: 2.90727
• Sterimol/B2: 2.92437
• Sterimol/B3: 3.62334
• Sterimol/B4: 4.85541
• Sterimol/L: 14.0995

Surface and Volume Properties

• Accessible surface: 425.805
• Positive charged surface: 209.8
• Negative charged surface: 216.005
• Volume: 200.25
• Hydrophobic surface: 320.173
• Hydrophilic surface: 105.632

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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