PUBCHEM-ZINC05605621

MMsINC code: MMs03322658

• Type: Neutral
• Formula: C₁₂H₁₃BrN₅O₅-
• SMILES: BrCC(=O)NCC1OC(n2c3NC=NC(=O)c3nc2)C([O-])C1O
• InChI: InChI=1/C12H13BrN5O5/c13-1-6(19)14-2-5-8(20)9(21)12(23-5)18-4-17-7-10(18)15-3-16-11(7)22/h3-5,8-9,12,20H,1-2H2,(H,14,19)(H,15,16,22)/q-1/t5-,8+,9-,12+/m0/s1

Potential Energy
Epot(MMFF94)=62.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.17 g/mol
• logS: -2.15489
• SlogP: -0.8589
• Reactive groups: 1

Topological Properties

• Globularity: 0.0572568
• Sterimol/B1: 2.66885
• Sterimol/B2: 3.93899
• Sterimol/B3: 4.14781
• Sterimol/B4: 5.19727
• Sterimol/L: 16.1847

Surface and Volume Properties

• Accessible surface: 545.453
• Positive charged surface: 296.135
• Negative charged surface: 249.318
• Volume: 283.5
• Hydrophobic surface: 216.352
• Hydrophilic surface: 329.101

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1