NCID-ZINC01698170

MMsINC code: MMs02328540

• Type: Neutral
• Formula: C₁₉H₁₈Cl₂N₈O₅
• SMILES: Clc1cc(cc(Cl)c1NCc1nc2c(nc(nc2N)N)nc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C19H18Cl2N8O5/c20-9-3-7(17(32)27-11(18(33)34)1-2-12(30)31)4-10(21)13(9)24-5-8-6-25-16-14(26-8)15(22)28-19(23)29-16/h3-4,6,11,24H,1-2,5H2,(H,27,32)(H,30,31)(H,33,34)(H4,22,23,25,28,29)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=128.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.31 g/mol
• logS: -4.58612
• SlogP: 1.8173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319133
• Sterimol/B1: 2.81682
• Sterimol/B2: 3.25819
• Sterimol/B3: 4.42416
• Sterimol/B4: 7.64075
• Sterimol/L: 21.6795

Surface and Volume Properties

• Accessible surface: 753.627
• Positive charged surface: 431.591
• Negative charged surface: 322.036
• Volume: 409.5
• Hydrophobic surface: 296.103
• Hydrophilic surface: 457.524

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