NCID-ZINC01643916

MMsINC code: MMs02285172

• Type: Neutral
• Formula: C₂₀H₂₁BrN₈O₅
• SMILES: Brc1cc(ccc1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H21BrN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=135.038 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.343 g/mol
• logS: -4.33888
• SlogP: 1.2973
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638128
• Sterimol/B1: 2.8091
• Sterimol/B2: 3.42717
• Sterimol/B3: 6.14742
• Sterimol/B4: 7.08293
• Sterimol/L: 21.2464

Surface and Volume Properties

• Accessible surface: 755.149
• Positive charged surface: 464.577
• Negative charged surface: 290.572
• Volume: 425.125
• Hydrophobic surface: 318.551
• Hydrophilic surface: 436.598

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0