ALFAAESAR-ZINC00084947

MMsINC code: MMs00019518

• Type: Neutral
• Formula: C₇H₆N₂O₄
• SMILES: OC(=O)c1cc(N)cc([N+](=O)[O-])c1
• InChI: InChI=1/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)

Potential Energy
Epot(MMFF94)=41.4418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.135 g/mol
• logS: -1.86539
• SlogP: 0.8752
• Reactive groups: 0

Topological Properties

• Globularity: 2.43851e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09796
• Sterimol/B3: 2.99222
• Sterimol/B4: 6.76298
• Sterimol/L: 10.0479

Surface and Volume Properties

• Accessible surface: 343.667
• Positive charged surface: 161.016
• Negative charged surface: 182.651
• Volume: 146.875
• Hydrophobic surface: 101.224
• Hydrophilic surface: 242.443

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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