NCID-ZINC01675810

MMsINC code: MMs02311096

• Type: Neutral
• Formula: C₇H₇N₃O₂
• SMILES: O=[N+]([O-])c1cc(ccc1)\C=N\N
• InChI: InChI=1/C7H7N3O2/c8-9-5-6-2-1-3-7(4-6)10(11)12/h1-5H,8H2/b9-5+

Potential Energy
Epot(MMFF94)=63.2412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.152 g/mol
• logS: -2.36191
• SlogP: 0.8874
• Reactive groups: 0

Topological Properties

• Globularity: 1.2128e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09877
• Sterimol/B3: 2.55114
• Sterimol/B4: 6.17782
• Sterimol/L: 12.2288

Surface and Volume Properties

• Accessible surface: 345.177
• Positive charged surface: 172.609
• Negative charged surface: 172.568
• Volume: 146.5
• Hydrophobic surface: 157.752
• Hydrophilic surface: 187.425

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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