NCID-ZINC04633058

MMsINC code: MMs02392315

• Type: Neutral
• Formula: C₂₀H₁₉Cl₂N₇O₆
• SMILES: Clc1cc(cc(Cl)c1NCCc1nc2c(nc1)N=C(NC2=O)N)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C20H19Cl2N7O6/c21-10-5-8(17(32)27-12(19(34)35)1-2-13(30)31)6-11(22)14(10)24-4-3-9-7-25-16-15(26-9)18(33)29-20(23)28-16/h5-7,12,24H,1-4H2,(H,27,32)(H,30,31)(H,34,35)(H3,23,25,28,29,33)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=117.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.321 g/mol
• logS: -3.55539
• SlogP: 1.17537
• Reactive groups: 0

Topological Properties

• Globularity: 0.035817
• Sterimol/B1: 2.63443
• Sterimol/B2: 3.53149
• Sterimol/B3: 5.97362
• Sterimol/B4: 9.53971
• Sterimol/L: 20.7044

Surface and Volume Properties

• Accessible surface: 781.63
• Positive charged surface: 428.355
• Negative charged surface: 353.274
• Volume: 422.75
• Hydrophobic surface: 336.019
• Hydrophilic surface: 445.611

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