SIAL-ZINC04517241

MMsINC code: MMs03916323

• Type: Neutral
• Formula: C₁₉H₁₇Br₂N₇O₆
• SMILES: Brc1cc(cc(Br)c1NCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H17Br2N7O6/c20-9-3-7(16(31)26-11(18(33)34)1-2-12(29)30)4-10(21)13(9)23-5-8-6-24-15-14(25-8)17(32)28-19(22)27-15/h3-4,6,11,23H,1-2,5H2,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=122.336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.196 g/mol
• logS: -4.20612
• SlogP: 1.6175
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243137
• Sterimol/B1: 2.80186
• Sterimol/B2: 3.09606
• Sterimol/B3: 4.91539
• Sterimol/B4: 7.99856
• Sterimol/L: 21.5734

Surface and Volume Properties

• Accessible surface: 764.932
• Positive charged surface: 393.004
• Negative charged surface: 371.928
• Volume: 430.25
• Hydrophobic surface: 318.743
• Hydrophilic surface: 446.189

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 3
• Oprea's lead like rule: 0