PUBCHEM-ZINC05382997

MMsINC code: MMs03253365

• Type: Neutral
• Formula: C₉H₈BrN₃O₄
• SMILES: Brc1cc([N+](=O)[O-])c(nc1)NC(=O)\C=C(/O)\C
• InChI: InChI=1/C9H8BrN3O4/c1-5(14)2-8(15)12-9-7(13(16)17)3-6(10)4-11-9/h2-4,14H,1H3,(H,11,12,15)/b5-2-

Potential Energy
Epot(MMFF94)=43.2129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.084 g/mol
• logS: -2.70797
• SlogP: 2.1526
• Reactive groups: 0

Topological Properties

• Globularity: 0.00939994
• Sterimol/B1: 2.3564
• Sterimol/B2: 2.50592
• Sterimol/B3: 4.61023
• Sterimol/B4: 4.63781
• Sterimol/L: 14.5997

Surface and Volume Properties

• Accessible surface: 451.828
• Positive charged surface: 185.722
• Negative charged surface: 266.106
• Volume: 214.25
• Hydrophobic surface: 294.707
• Hydrophilic surface: 157.121

Pharmacophoric Properties

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