NCID-ZINC01728156

MMsINC code: MMs02351597

• Type: Neutral
• Formula: C₂₀H₂₀Cl₂N₈O₅
• SMILES: Clc1cc(N(Cc2nc3c(nc(nc3N)N)nc2)C)c(Cl)cc1C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H20Cl2N8O5/c1-30(7-8-6-25-17-15(26-8)16(23)28-20(24)29-17)13-5-10(21)9(4-11(13)22)18(33)27-12(19(34)35)2-3-14(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)=141.176 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: 0.0252405
• Sterimol/B1: 3.17599
• Sterimol/B2: 3.44725
• Sterimol/B3: 5.11306
• Sterimol/B4: 7.51988
• Sterimol/L: 21.6484

Surface and Volume Properties

• Accessible surface: 773.286
• Positive charged surface: 463.409
• Negative charged surface: 309.877
• Volume: 428.375
• Hydrophobic surface: 339.749
• Hydrophilic surface: 433.537

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