CHEMSTAR-ZINC02565176

MMsINC code: MMs01081593

• Type: Neutral
• Formula: C₇H₇N₃O₂
• SMILES: O=[N+]([O-])c1ccc(cc1)C(N)=N
• InChI: InChI=1/C7H7N3O2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9)

Potential Energy
Epot(MMFF94)=44.0919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.152 g/mol
• logS: -2.62799
• SlogP: 0.87887
• Reactive groups: 0

Topological Properties

• Globularity: 1.23745e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09848
• Sterimol/B3: 2.45725
• Sterimol/B4: 4.95328
• Sterimol/L: 11.2556

Surface and Volume Properties

• Accessible surface: 327.997
• Positive charged surface: 145.346
• Negative charged surface: 182.651
• Volume: 144.625
• Hydrophobic surface: 134.271
• Hydrophilic surface: 193.726

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• 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