NCID-ZINC01767819

MMsINC code: MMs02370317

• Type: Neutral
• Formula: C₁₃H₁₅BrN₄O₅
• SMILES: Brc1nc(NC(=O)C)cc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C13H15BrN4O5/c1-5(20)16-8-2-6-9(12(14)17-8)15-4-18(6)13-11(22)10(21)7(3-19)23-13/h2,4,7,10-11,13,19,21-22H,3H2,1H3,(H,16,17,20)/t7-,10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=90.6621 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.19 g/mol
• logS: -1.9274
• SlogP: -0.1408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503615
• Sterimol/B1: 2.77349
• Sterimol/B2: 3.12243
• Sterimol/B3: 3.81964
• Sterimol/B4: 7.91347
• Sterimol/L: 16.5474

Surface and Volume Properties

• Accessible surface: 556.206
• Positive charged surface: 339.188
• Negative charged surface: 217.018
• Volume: 292.375
• Hydrophobic surface: 329.6
• Hydrophilic surface: 226.606

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