PUBCHEM-ZINC02086872

MMsINC code: MMs02871502

• Type: Neutral
• Formula: C₇H₇N₃O₄
• SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])ccc1CN
• InChI: InChI=1/C7H7N3O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H,4,8H2

Potential Energy
Epot(MMFF94)=65.961 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.15 g/mol
• logS: -2.63026
• SlogP: 1.2281
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505636
• Sterimol/B1: 2.53031
• Sterimol/B2: 2.6857
• Sterimol/B3: 2.97412
• Sterimol/B4: 6.2757
• Sterimol/L: 11.1774

Surface and Volume Properties

• Accessible surface: 351.568
• Positive charged surface: 148.33
• Negative charged surface: 203.237
• Volume: 155.5
• Hydrophobic surface: 137.278
• Hydrophilic surface: 214.29

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