NCID-ZINC04896193

MMsINC code: MMs02413306

• Type: Neutral
• Formula: C₉H₉N₃O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C1N1C=C([N+](=O)[O-])C(=O)NC1=O
• InChI: InChI=1/C9H9N3O9/c13-3-4(14)7(21-5(3)8(16)17)11-1-2(12(19)20)6(15)10-9(11)18/h1,3-5,7,13-14H,(H,16,17)(H,10,15,18)/t3-,4-,5+,7-/m0/s1

Potential Energy
Epot(MMFF94)=55.723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.183 g/mol
• logS: -0.89629
• SlogP: -2.8124
• Reactive groups: 1

Topological Properties

• Globularity: 0.0722616
• Sterimol/B1: 2.96924
• Sterimol/B2: 3.70451
• Sterimol/B3: 4.30483
• Sterimol/B4: 5.44724
• Sterimol/L: 12.8842

Surface and Volume Properties

• Accessible surface: 441.67
• Positive charged surface: 226.588
• Negative charged surface: 215.082
• Volume: 215.75
• Hydrophobic surface: 76.1944
• Hydrophilic surface: 365.4756

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1