NCID-ZINC04522716

MMsINC code: MMs02389372

• Type: Neutral
• Formula: C₅H₄N₇+
• SMILES: [N+](#N)c1[nH]c2ncnc(N)c2n1
• InChI: InChI=1/C5H3N7/c6-3-2-4(9-1-8-3)11-5(10-2)12-7/h1,6-7H/p+1

Potential Energy
Epot(MMFF94)=37.85 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.136 g/mol
• logS: -2.14644
• SlogP: 0.41968
• Reactive groups: 0

Topological Properties

• Globularity: 2.75413e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09754
• Sterimol/B3: 2.27535
• Sterimol/B4: 5.6091
• Sterimol/L: 10.4959

Surface and Volume Properties

• Accessible surface: 322.865
• Positive charged surface: 201.89
• Negative charged surface: 120.975
• Volume: 132.25
• Hydrophobic surface: 40.2083
• Hydrophilic surface: 282.6567

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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