PUBCHEM-ZINC05839974

MMsINC code: MMs03410193

• Type: Neutral
• Formula: C₇H₆N₃O₂+
• SMILES: OC(=O)c1ccc(N[N+]#N)cc1
• InChI: InChI=1/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4,9H/p+1

Potential Energy
Epot(MMFF94)=31.2328 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.144 g/mol
• logS: -1.09219
• SlogP: 1.56478
• Reactive groups: 1

Topological Properties

• Globularity: 1.24026e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09859
• Sterimol/B3: 2.49811
• Sterimol/B4: 4.92836
• Sterimol/L: 11.7017

Surface and Volume Properties

• Accessible surface: 332.892
• Positive charged surface: 159.369
• Negative charged surface: 173.523
• Volume: 142.625
• Hydrophobic surface: 141.549
• Hydrophilic surface: 191.343

Pharmacophoric Properties

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