TIMTEC-ZINC05223177

MMsINC code: MMs03947889

• Type: Neutral
• Formula: C₁₇H₁₇BrN₈O₇
• SMILES: Brc1ccc(cc1[N+](=O)[O-])\C=N/Nc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4-/t9-,11+,12+,15-/m0/s1

Potential Energy
Epot(MMFF94)=219.569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.276 g/mol
• logS: -4.77005
• SlogP: -0.6036
• Reactive groups: 0

Topological Properties

• Globularity: 0.118172
• Sterimol/B1: 3.96167
• Sterimol/B2: 4.10213
• Sterimol/B3: 4.3904
• Sterimol/B4: 6.57176
• Sterimol/L: 17.7846

Surface and Volume Properties

• Accessible surface: 642.79
• Positive charged surface: 353.359
• Negative charged surface: 289.431
• Volume: 382.875
• Hydrophobic surface: 256.814
• Hydrophilic surface: 385.976

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0