NCID-ZINC01628050

MMsINC code: MMs02273873

• Type: Neutral
• Formula: C₅H₄IN₄+
• SMILES: Ic1ncnc2[nH+]c[nH]c12
• InChI: InChI=1/C5H3IN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=5.94755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.019 g/mol
• logS: -2.75033
• SlogP: 0.3766
• Reactive groups: 0

Topological Properties

• Globularity: 2.76118e-08
• Sterimol/B1: 2.35749
• Sterimol/B2: 2.35851
• Sterimol/B3: 3.36172
• Sterimol/B4: 5.77697
• Sterimol/L: 9.33519

Surface and Volume Properties

• Accessible surface: 320.358
• Positive charged surface: 185.257
• Negative charged surface: 135.101
• Volume: 141.5
• Hydrophobic surface: 142.604
• Hydrophilic surface: 177.754

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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