NCID-ZINC05386472

MMsINC code: MMs02457690

• Type: Neutral
• Formula: C₁₂H₁₄BrN₅O₅
• SMILES: BrCC(=O)NCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O
• InChI: InChI=1/C12H14BrN5O5/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/h3-5,8-9,12,20-21H,1-2H2,(H,14,19)(H,15,16,22)/t5-,8+,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=92.1586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.178 g/mol
• logS: -2.08337
• SlogP: -1.4879
• Reactive groups: 1

Topological Properties

• Globularity: 0.0824281
• Sterimol/B1: 2.29962
• Sterimol/B2: 4.18855
• Sterimol/B3: 4.7252
• Sterimol/B4: 4.9473
• Sterimol/L: 17.2228

Surface and Volume Properties

• Accessible surface: 559.636
• Positive charged surface: 354.677
• Negative charged surface: 204.959
• Volume: 287.5
• Hydrophobic surface: 212.456
• Hydrophilic surface: 347.18

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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