NCID-ZINC05369585

MMsINC code: MMs02455622

• Type: Neutral
• Formula: C₁₇H₂₀BrN₃O₁₃P₂
• SMILES: BrCC(=O)Nc1ccc(OP(OCC2OC(N3C=CC(=O)NC3=O)C(OP(O)(O)=O)C2O)(O)=O)cc1
• InChI: InChI=1/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)31-8-11-14(24)15(34-35(26,27)28)16(32-11)21-6-5-12(22)20-17(21)25/h1-6,11,14-16,24H,7-8H2,(H,19,23)(H,29,30)(H,20,22,25)(H2,26,27,28)/t11-,14+,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=1.2715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 616.207 g/mol
• logS: -2.78969
• SlogP: -1.9954
• Reactive groups: 1

Topological Properties

• Globularity: 0.0509479
• Sterimol/B1: 4.25471
• Sterimol/B2: 4.50781
• Sterimol/B3: 5.48026
• Sterimol/B4: 5.6439
• Sterimol/L: 21.8499

Surface and Volume Properties

• Accessible surface: 793.482
• Positive charged surface: 411.553
• Negative charged surface: 381.929
• Volume: 433.625
• Hydrophobic surface: 321.549
• Hydrophilic surface: 471.933

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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