NCID-ZINC01680588

MMsINC code: MMs02314760

• Type: Neutral
• Formula: C₁₁H₁₃BrN₄O₄
• SMILES: Brc1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C11H13BrN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8+,11+/m1/s1

Potential Energy
Epot(MMFF94)=69.1682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.153 g/mol
• logS: -2.39583
• SlogP: -0.517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805575
• Sterimol/B1: 3.07995
• Sterimol/B2: 3.86167
• Sterimol/B3: 4.25699
• Sterimol/B4: 6.09624
• Sterimol/L: 13.196

Surface and Volume Properties

• Accessible surface: 489.895
• Positive charged surface: 295.391
• Negative charged surface: 189.49
• Volume: 256.375
• Hydrophobic surface: 211.351
• Hydrophilic surface: 278.544

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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