ALFAAESAR-ZINC01577937

MMsINC code: MMs00021372

• Type: Neutral
• Formula: C₇H₆N₅-
• SMILES: n1nn[n-]c1-c1cc(N)ccc1
• InChI: InChI=1/C7H6N5/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,8H2/q-1

Potential Energy
Epot(MMFF94)=30.7553 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: 2.52335e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09782
• Sterimol/B3: 2.52965
• Sterimol/B4: 5.62623
• Sterimol/L: 11.1968

Surface and Volume Properties

• Accessible surface: 327.775
• Positive charged surface: 140.709
• Negative charged surface: 187.066
• Volume: 145.875
• Hydrophobic surface: 146.723
• Hydrophilic surface: 181.052

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