PUBCHEM-ZINC02015690

MMsINC code: MMs02851970

• Type: Neutral
• Formula: C₂₀H₂₀Cl₂N₈O₅
• SMILES: Clc1cc(cc(Cl)c1N(Cc1nc2c(nc(nc2N)N)nc1)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H20Cl2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=163.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.337 g/mol
• logS: -4.71707
• SlogP: 1.8416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603574
• Sterimol/B1: 2.25839
• Sterimol/B2: 3.58685
• Sterimol/B3: 6.84311
• Sterimol/B4: 7.40545
• Sterimol/L: 21.4917

Surface and Volume Properties

• Accessible surface: 760.243
• Positive charged surface: 449.759
• Negative charged surface: 310.484
• Volume: 423
• Hydrophobic surface: 320.247
• Hydrophilic surface: 439.996

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