APOLLO-ZINC04012916

MMsINC code: MMs00056680

• Type: Neutral
• Formula: C₁₀H₁₂BrN₅O₅
• SMILES: Brc1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
• InChI: InChI=1/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4+,5-,8+/m0/s1

Potential Energy
Epot(MMFF94)=77.5656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.14 g/mol
• logS: -2.35779
• SlogP: -1.9578
• Reactive groups: 0

Topological Properties

• Globularity: 0.177551
• Sterimol/B1: 2.77701
• Sterimol/B2: 3.24697
• Sterimol/B3: 4.67371
• Sterimol/B4: 8.16157
• Sterimol/L: 12.1254

Surface and Volume Properties

• Accessible surface: 483.443
• Positive charged surface: 276.564
• Negative charged surface: 206.879
• Volume: 252.875
• Hydrophobic surface: 178.583
• Hydrophilic surface: 304.86

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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