NCID-ZINC01704322

MMsINC code: MMs02333149

• Type: Neutral
• Formula: C₁₂H₁₂BrN₅O₄
• SMILES: Brc1n(c2ncnc(N)c2c1C#N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H12BrN5O4/c13-9-4(1-14)6-10(15)16-3-17-11(6)18(9)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2H2,(H2,15,16,17)/t5-,7-,8-,12+/m1/s1

Potential Energy
Epot(MMFF94)=93.2817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.163 g/mol
• logS: -3.05802
• SlogP: -0.645316
• Reactive groups: 0

Topological Properties

• Globularity: 0.147738
• Sterimol/B1: 2.35242
• Sterimol/B2: 3.44936
• Sterimol/B3: 3.99328
• Sterimol/B4: 8.2225
• Sterimol/L: 12.7671

Surface and Volume Properties

• Accessible surface: 496.867
• Positive charged surface: 298.253
• Negative charged surface: 193.791
• Volume: 271.75
• Hydrophobic surface: 196.776
• Hydrophilic surface: 300.091

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