APOLLO-ZINC02531019

MMsINC code: MMs00053013

• Type: Neutral
• Formula: C₃H₄IN₂+
• SMILES: Ic1[nH+]cc[nH]1
• InChI: InChI=1/C3H3IN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1

Potential Energy
Epot(MMFF94)=3.54652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.983 g/mol
• logS: -1.55797
• SlogP: 0.4334
• Reactive groups: 0

Topological Properties

• Globularity: 3.22715e-08
• Sterimol/B1: 2.35774
• Sterimol/B2: 2.35826
• Sterimol/B3: 2.65389
• Sterimol/B4: 4.02571
• Sterimol/L: 8.77864

Surface and Volume Properties

• Accessible surface: 268.505
• Positive charged surface: 159.331
• Negative charged surface: 109.173
• Volume: 106.5
• Hydrophobic surface: 148.398
• Hydrophilic surface: 120.107

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