ASINEX-ZINC06679786

MMsINC code: MMs00443801

• Type: Ionized
• Formula: C₆H₅N₂O₃-
• SMILES: O(C)c1ncc(cn1)C(=O)[O-]
• InChI: InChI=1/C6H6N2O3/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-1.77414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.117 g/mol
• logS: -1.16971
• SlogP: -1.1513
• Reactive groups: 0

Topological Properties

• Globularity: 0.0164324
• Sterimol/B1: 2.38778
• Sterimol/B2: 2.38913
• Sterimol/B3: 3.40498
• Sterimol/B4: 3.72396
• Sterimol/L: 11.4357

Surface and Volume Properties

• Accessible surface: 313.882
• Positive charged surface: 205.465
• Negative charged surface: 108.417
• Volume: 130.375
• Hydrophobic surface: 172.831
• Hydrophilic surface: 141.051

Pharmacophoric Properties

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