CHEMDIV-ZINC04919380

MMsINC code: MMs00967174

• Type: Neutral
• Formula: C₇H₆N₅-
• SMILES: n1nn[n-]c1-c1ccc(N)cc1
• InChI: InChI=1/C7H6N5/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,8H2/q-1

Potential Energy
Epot(MMFF94)=32.1786 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.16 g/mol
• logS: -1.76639
• SlogP: 0.078
• Reactive groups: 0

Topological Properties

• Globularity: 5.1295e-09
• Sterimol/B1: 2.09714
• Sterimol/B2: 2.09743
• Sterimol/B3: 2.44278
• Sterimol/B4: 4.84542
• Sterimol/L: 11.6924

Surface and Volume Properties

• Accessible surface: 332.165
• Positive charged surface: 144.165
• Negative charged surface: 188
• Volume: 146.625
• Hydrophobic surface: 150.474
• Hydrophilic surface: 181.691

Pharmacophoric Properties

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