NCID-ZINC05369591

MMsINC code: MMs02455624

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=-1.43384 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: 0.0392958
• Sterimol/B1: 3.3348
• Sterimol/B2: 4.68123
• Sterimol/B3: 5.65572
• Sterimol/B4: 5.90628
• Sterimol/L: 23.6471

Surface and Volume Properties

• Accessible surface: 796.252
• Positive charged surface: 407.429
• Negative charged surface: 388.823
• Volume: 434
• Hydrophobic surface: 293.846
• Hydrophilic surface: 502.406

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